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

ID: ALA68216

PubChem CID: 10918968

Max Phase: Preclinical

Molecular Formula: C32H33ClN6O3

Molecular Weight: 585.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(C)c(CN3CCC(O)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1

Standard InChI:  InChI=1S/C32H33ClN6O3/c1-3-13-39(25-8-6-23(7-9-25)31(41)35-19-22-5-4-12-34-18-22)20-24-16-27-29(17-28(24)33)36-30(37(2)32(27)42)21-38-14-10-26(40)11-15-38/h1,4-9,12,16-18,26,40H,10-11,13-15,19-21H2,2H3,(H,35,41)

Standard InChI Key:  PFKZEWMJZIFXKQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA68216

   4-[N-[7-Chloro3-methyl-2-(4-hydroxypiperidin-1-yl)methyl-4-oxo-3,4-dihydroquinazolin-6ylmethyl]-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: 585.11

Molecular Weight (Monoisotopic): 584.2303

AlogP: 3.51

#Rotatable Bonds: 9

Polar Surface Area: 103.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 2.45

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.60

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