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

ID: ALA332428

PubChem CID: 10941449

Max Phase: Preclinical

Molecular Formula: C38H42ClN7O3

Molecular Weight: 680.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(CC(=O)N3CCCCC3)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1

Standard InChI:  InChI=1S/C38H42ClN7O3/c1-2-16-45(31-13-11-29(12-14-31)37(48)41-24-28-10-9-15-40-23-28)25-30-21-32-34(22-33(30)39)42-35(26-43-17-5-3-6-18-43)46(38(32)49)27-36(47)44-19-7-4-8-20-44/h1,9-15,21-23H,3-8,16-20,24-27H2,(H,41,48)

Standard InChI Key:  MGBRABZRCJZSAL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA332428

   4-[[7-chloro-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)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: 680.25

Molecular Weight (Monoisotopic): 679.3038

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 103.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.21

CX LogP: 3.95

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: -1.80

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