4-(((2-amino-4-hydroxyquinazolin-6-yl)methyl)(methyl)amino)benzoic acid

ID: ALA3228316

Chembl Id: CHEMBL3228316

PubChem CID: 136609988

Max Phase: Preclinical

Molecular Formula: C17H16N4O3

Molecular Weight: 324.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C17H16N4O3/c1-21(12-5-3-11(4-6-12)16(23)24)9-10-2-7-14-13(8-10)15(22)20-17(18)19-14/h2-8H,9H2,1H3,(H,23,24)(H3,18,19,20,22)

Standard InChI Key:  FYDHFZOFFGASSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3228316

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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: 324.34

Molecular Weight (Monoisotopic): 324.1222

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 112.57

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.72

CX Basic pKa: 2.87

CX LogP: 2.95

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.14

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