ID: ALA156870

Max Phase: Preclinical

Molecular Formula: C16H15N5O2

Molecular Weight: 309.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cc(CNc3ccc(C(=O)O)cc3)ccc2n1

Standard InChI:  InChI=1S/C16H15N5O2/c17-14-12-7-9(1-6-13(12)20-16(18)21-14)8-19-11-4-2-10(3-5-11)15(22)23/h1-7,19H,8H2,(H,22,23)(H4,17,18,20,21)

Standard InChI Key:  JEWWEKATVXVSAS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 309.33

Molecular Weight (Monoisotopic): 309.1226

AlogP: 2.10

#Rotatable Bonds: 4

Polar Surface Area: 127.15

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.43

CX Basic pKa: 7.30

CX LogP: -0.12

CX LogD: -0.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.90

References

1. Crippen GM..  (1980)  Quantitative structure-activity relationships by distance geometry: systematic analysis of dihydrofolate reductase inhibitors.,  23  (6): [PMID:7392027] [10.1021/jm00180a004]

2. Ghose AK, Crippen GM..  (1982)  Quantitative structure-activity relationship by distance geometry: quinazolines as dihydrofolate reductase inhibitors.,  25  (8): [PMID:7120278] [10.1021/jm00350a003]

3. Hansch C, Fukunaga JY, Jow PY..  (1977)  Quantitative structure-activity relationships of antimalarial and dihydrofolate reductase inhibition by quinazolines and 5-substituted benzyl-2,4-diaminopyrimidines.,  20  (1): [PMID:319234] [10.1021/jm00211a020]

Source

Source(1):

• Scientific Literature