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

ID: ALA122506

PubChem CID: 10875709

Max Phase: Preclinical

Molecular Formula: C33H36ClN7O2

Molecular Weight: 598.15

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H36ClN7O2/c1-4-13-41(27-10-8-25(9-11-27)32(42)36-21-24-7-6-12-35-20-24)22-26-18-28-30(19-29(26)34)37-31(38(3)33(28)43)23-40-16-14-39(5-2)15-17-40/h1,6-12,18-20H,5,13-17,21-23H2,2-3H3,(H,36,42)

Standard InChI Key:  NTAXLSLJDSUQBG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA122506

   4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-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: 598.15

Molecular Weight (Monoisotopic): 597.2619

AlogP: 3.69

#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: 7.85

CX LogP: 3.34

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.28

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