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

ID: ALA4549013

PubChem CID: 155549541

Max Phase: Preclinical

Molecular Formula: C33H28F5N7O2

Molecular Weight: 649.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(F)cc(-c3nc(Nc4ccc(NC(=O)C5(C(=O)Nc6ccc(C(F)(F)F)cc6)CC5)cc4)ncc3F)cc2n1C(C)C

Standard InChI:  InChI=1S/C33H28F5N7O2/c1-17(2)45-18(3)40-28-24(34)14-19(15-26(28)45)27-25(35)16-39-31(44-27)43-23-10-8-22(9-11-23)42-30(47)32(12-13-32)29(46)41-21-6-4-20(5-7-21)33(36,37)38/h4-11,14-17H,12-13H2,1-3H3,(H,41,46)(H,42,47)(H,39,43,44)

Standard InChI Key:  HVDWBKWKMSTGLU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4549013

   ---

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: 649.62

Molecular Weight (Monoisotopic): 649.2225

AlogP: 7.78

#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: 13.20

CX Basic pKa: 4.33

CX LogP: 6.97

CX LogD: 6.97

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: -1.22

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