3-(1-(3-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)propyl)piperidin-4-yl)-2-(2-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4082888

PubChem CID: 137645561

Max Phase: Preclinical

Molecular Formula: C36H38FN7O2

Molecular Weight: 619.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(=O)n(CCCN4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C36H38FN7O2/c1-23-13-15-27(16-14-23)44-25(3)32-24(2)39-42(36(46)33(32)40-44)20-8-19-41-21-17-26(18-22-41)43-34(28-9-4-6-11-30(28)37)38-31-12-7-5-10-29(31)35(43)45/h4-7,9-16,26,34,38H,8,17-22H2,1-3H3

Standard InChI Key:  OXOLNDYXTYKMCE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4082888

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 619.75

Molecular Weight (Monoisotopic): 619.3071

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 88.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.31

CX Basic pKa: 8.28

CX LogP: 5.57

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.25

Np Likeness Score: -1.58

References

1. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C..  (2017)  Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors.,  60  (22): [PMID:28929751] [10.1021/acs.jmedchem.7b01243]

Source

Source(1):

• Scientific Literature