4-(N-((2,4-diaminoquinazolin-6-yl)methyl)formamido)benzoic acid

ID: ALA3228317

Chembl Id: CHEMBL3228317

PubChem CID: 14840940

Max Phase: Preclinical

Molecular Formula: C17H15N5O3

Molecular Weight: 337.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)O)cc3)ccc2n1

Standard InChI:  InChI=1S/C17H15N5O3/c18-15-13-7-10(1-6-14(13)20-17(19)21-15)8-22(9-23)12-4-2-11(3-5-12)16(24)25/h1-7,9H,8H2,(H,24,25)(H4,18,19,20,21)

Standard InChI Key:  LEVYKBRRLUZANL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3228317

   4-[(2,4-Diaminoquinazolin-6-yl)methyl-formylamino]benzoic acid

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: 337.34

Molecular Weight (Monoisotopic): 337.1175

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 135.43

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: 7.30

CX LogP: -0.64

CX LogD: -0.96

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.53

References

1. Chen BK, Horváth C, Bertino JR..  (1979)  Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines.,  22  (5): [PMID:110930] [10.1021/jm00191a005]

Source

Source(1):

• Scientific Literature