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

ID: ALA444334

PubChem CID: 11114675

Max Phase: Preclinical

Molecular Formula: C32H37ClN8O2

Molecular Weight: 601.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCCCn2ccnc2)cc1

Standard InChI:  InChI=1S/C32H37ClN8O2/c1-4-12-41(26-8-6-24(7-9-26)31(42)35-10-5-13-40-14-11-34-23-40)21-25-19-27-29(20-28(25)33)36-30(38(3)32(27)43)22-39-17-15-37(2)16-18-39/h1,6-9,11,14,19-20,23H,5,10,12-13,15-18,21-22H2,2-3H3,(H,35,42)

Standard InChI Key:  NZGBUYJLINOODR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA444334

   4-[N-[7-Chloro-3-methyl-2-(4-methyl-piperazin-1-yl)methyl-4-oxo-3,4-dihydroquinazolin-6-ylmethyl]-N-(prop-2-ynyl)amino]-N-[3-(1H-imidazol-1-yl)propyl)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: 601.15

Molecular Weight (Monoisotopic): 600.2728

AlogP: 2.99

#Rotatable Bonds: 11

Polar Surface Area: 91.53

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: 7.65

CX LogP: 2.44

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

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