A1CKS

N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide

Created:2025-07-28
Last modified:  2026-01-28

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count2
Bond Count72
Aromatic Bond Count21
2D diagram of A1CKS
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Chemical Component Summary

NameN-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{R},5~{S})-3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridin-3-yl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]ethanamide
FormulaC27 H29 N9 O S
Molecular Weight527.644
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(C)Nc1cc(ncc1c1nnc(s1)N1CC2CCC(C1)C2NC(C)=O)c1ccc2cc(C#N)cnn21
SMILESCACTVS3.385CC(C)Nc1cc(ncc1c2sc(nn2)N3C[CH]4CC[CH](C3)[CH]4NC(C)=O)c5ccc6cc(cnn56)C#N
SMILESOpenEye OEToolkits3.1.0.0CC(C)Nc1cc(ncc1c2nnc(s2)N3CC4CCC(C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N
Canonical SMILESCACTVS3.385 CC(C)Nc1cc(ncc1c2sc(nn2)N3C[C@H]4CC[C@@H](C3)[C@@H]4NC(C)=O)c5ccc6cc(cnn56)C#N
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(C)Nc1cc(ncc1c2nnc(s2)N3C[C@H]4CC[C@@H](C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N
InChIInChI1.06 InChI=1S/C27H29N9OS/c1-15(2)31-22-9-23(24-7-6-20-8-17(10-28)11-30-36(20)24)29-12-21(22)26-33-34-27(38-26)35-13-18-4-5-19(14-35)25(18)32-16(3)37/h6-9,11-12,15,18-19,25H,4-5,13-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25-
InChIKeyInChI1.06 CZMZTZDQSIPONY-HBNMSFMJSA-N