4-[(7-Chloro-3-methyl-2-morpholin-4-ylmethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N-pyridin-3-ylmethyl-benzamide

ID: ALA333876

PubChem CID: 10886301

Max Phase: Preclinical

Molecular Formula: C31H31ClN6O3

Molecular Weight: 571.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1cc2c(=O)n(C)c(CN3CCOCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1

Standard InChI:  InChI=1S/C31H31ClN6O3/c1-3-11-38(25-8-6-23(7-9-25)30(39)34-19-22-5-4-10-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(2)31(26)40)21-37-12-14-41-15-13-37/h1,4-10,16-18H,11-15,19-21H2,2H3,(H,34,39)

Standard InChI Key:  QFSFNIYITLTJAX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA333876

   4-[n-[7-Chloro-3-methyl-2-morpholinomethyl-4-oxo-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: 571.08

Molecular Weight (Monoisotopic): 570.2146

AlogP: 3.38

#Rotatable Bonds: 9

Polar Surface Area: 92.59

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: 5.08

CX LogP: 2.92

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.89

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