N-(4-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)phenyl)-N-(p-tolyl)cyclopropane-1,1-dicarboxamide

ID: ALA4445335

Chembl Id: CHEMBL4445335

PubChem CID: 155517777

Max Phase: Preclinical

Molecular Formula: C33H31F2N7O2

Molecular Weight: 595.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3)CC2)cc1

Standard InChI:  InChI=1S/C33H31F2N7O2/c1-18(2)42-20(4)37-29-25(34)15-21(16-27(29)42)28-26(35)17-36-32(41-28)40-24-11-9-23(10-12-24)39-31(44)33(13-14-33)30(43)38-22-7-5-19(3)6-8-22/h5-12,15-18H,13-14H2,1-4H3,(H,38,43)(H,39,44)(H,36,40,41)

Standard InChI Key:  KJHIXFHBBTZCTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4445335

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 595.65

Molecular Weight (Monoisotopic): 595.2507

AlogP: 7.07

#Rotatable Bonds: 8

Polar Surface Area: 113.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.36

CX Basic pKa: 4.33

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -1.19

References

1. Huang Z, Zhao B, Qin Z, Li Y, Wang T, Zhou W, Zheng J, Yang S, Shi Y, Fan Y, Xiang R..  (2019)  Novel dual inhibitors targeting CDK4 and VEGFR2 synergistically suppressed cancer progression and angiogenesis.,  181  [PMID:31382120] [10.1016/j.ejmech.2019.07.044]

Source

Source(1):

• Scientific Literature