4-{[7-Chloro-3-methyl-4-oxo-2-(4-phenyl-piperazin-1-ylmethyl)-3,4-dihydro-quinazolin-6-ylmethyl]-prop-2-ynyl-amino}-N-pyridin-3-ylmethyl-benzamide

ID: ALA122748

PubChem CID: 11828408

Max Phase: Preclinical

Molecular Formula: C37H36ClN7O2

Molecular Weight: 646.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(c4ccccc4)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1

Standard InChI:  InChI=1S/C37H36ClN7O2/c1-3-16-45(31-13-11-28(12-14-31)36(46)40-24-27-8-7-15-39-23-27)25-29-21-32-34(22-33(29)38)41-35(42(2)37(32)47)26-43-17-19-44(20-18-43)30-9-5-4-6-10-30/h1,4-15,21-23H,16-20,24-26H2,2H3,(H,40,46)

Standard InChI Key:  BWXHDEQBNGJGJX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA122748

   4-[n-[7-Chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)methyl-3,4-dihydroquinazolin-6-ylmethyl]-n-(prop-2-ynyl)amino]-n-(3-pyridylmethyl)benzamide

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: 646.20

Molecular Weight (Monoisotopic): 645.2619

AlogP: 4.87

#Rotatable Bonds: 10

Polar Surface Area: 86.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.83

CX LogP: 4.87

CX LogD: 4.86

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -1.79

References

1. Bavetsias V, Skelton LA, Yafai F, Mitchell F, Wilson SC, Allan B, Jackman AL..  (2002)  The design and synthesis of water-soluble analogues of CB30865, a quinazolin-4-one-based antitumor agent.,  45  (17): [PMID:12166942] [10.1021/jm011081s]

Source

Source(1):

• Scientific Literature