{7-Chloro-4-oxo-2-piperidin-1-ylmethyl-6-[(prop-2-ynyl-{4-[(pyridin-3-ylmethyl)-carbamoyl]-phenyl}-amino)-methyl]-4H-quinazolin-3-yl}-acetic acid methyl ester

ID: ALA332517

PubChem CID: 10919234

Max Phase: Preclinical

Molecular Formula: C34H35ClN6O4

Molecular Weight: 627.14

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H35ClN6O4/c1-3-14-40(27-11-9-25(10-12-27)33(43)37-20-24-8-7-13-36-19-24)21-26-17-28-30(18-29(26)35)38-31(22-39-15-5-4-6-16-39)41(34(28)44)23-32(42)45-2/h1,7-13,17-19H,4-6,14-16,20-23H2,2H3,(H,37,43)

Standard InChI Key:  LQJDQDFHDDQEBR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 44 38  1  0
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  6  4  2  0
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 39 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA332517

   4-[n-[7-Chloro-3-methoxycarbonylmethyl-4-oxo-2-piperidin-1-ylmethyl-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: 627.14

Molecular Weight (Monoisotopic): 626.2408

AlogP: 4.17

#Rotatable Bonds: 11

Polar Surface Area: 109.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 3.61

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.20

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