(R)-2-(2-Fluorophenyl)-3-(1-(2-((R)-2-(2-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)piperidin-4-yl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4090695

PubChem CID: 131633043

Max Phase: Preclinical

Molecular Formula: C35H33F2N5O2

Molecular Weight: 593.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1

Standard InChI:  InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1

Standard InChI Key:  ZMXNWFRGUZJFLG-CZNDPXEESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4090695

   ---

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: 593.68

Molecular Weight (Monoisotopic): 593.2602

AlogP: 6.26

#Rotatable Bonds: 6

Polar Surface Area: 67.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.02

CX Basic pKa: 7.68

CX LogP: 6.69

CX LogD: 6.22

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.84

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