N-(3-(2-((4-(4-(12-(2-((3r,5r,7r)-Adamantan-1-yl)-N-(prop-2-yn-1-yl)acetamido)dodecyl)piperazin-1-yl)-2-methoxyphenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)cyclopropanecarboxamide

ID: ALA5171045

PubChem CID: 168269868

Max Phase: Preclinical

Molecular Formula: C56H74N8O4

Molecular Weight: 923.26

Names and Identifiers

Canonical SMILES:  C#CCN(CCCCCCCCCCCCN1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(-c5cccc(NC(=O)C6CC6)c5)c4n3)c(OC)c2)CC1)C(=O)CC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C56H74N8O4/c1-4-22-63(52(66)38-56-35-41-30-42(36-56)32-43(31-41)37-56)24-14-12-10-8-6-5-7-9-11-13-23-61-25-27-62(28-26-61)46-20-21-49(50(34-46)68-3)59-55-57-39-48-40(2)29-51(65)64(53(48)60-55)47-17-15-16-45(33-47)58-54(67)44-18-19-44/h1,15-17,20-21,29,33-34,39,41-44H,5-14,18-19,22-28,30-32,35-38H2,2-3H3,(H,58,67)(H,57,59,60)

Standard InChI Key:  SLGFJMFVVYIJPT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5171045

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 923.26

Molecular Weight (Monoisotopic): 922.5833

AlogP: 10.28

#Rotatable Bonds: 23

Polar Surface Area: 124.93

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.53

CX Basic pKa: 8.49

CX LogP: 10.17

CX LogD: 9.05

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.06

Np Likeness Score: -1.31

References

1. Xu F, Zhang X, Chen Z, He S, Guo J, Yu L, Wang Y, Hou C, Ai-Furas H, Zheng Z, Smaill JB, Patterson AV, Zhang ZM, Chen L, Ren X, Ding K..  (2022)  Discovery of Isoform-Selective Akt3 Degraders Overcoming Osimertinib-Induced Resistance in Non-Small Cell Lung Cancer Cells.,  65  (20.0): [PMID:36173763] [10.1021/acs.jmedchem.2c01246]

Source

Source(1):

• Scientific Literature