ID: ALA53974

Max Phase: Preclinical

Molecular Formula: C16H18N6O

Molecular Weight: 310.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1

Standard InChI:  InChI=1S/C16H18N6O/c1-22(12-5-3-4-6-13(12)23-2)9-10-7-8-11-14(19-10)15(17)21-16(18)20-11/h3-8H,9H2,1-2H3,(H4,17,18,20,21)

Standard InChI Key:  VLMGXHQHHQMEPY-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: 310.36

Molecular Weight (Monoisotopic): 310.1542

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.17

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -0.97

References

1. Gangjee A, Zhu Y, Queener SF, Francom P, Broom AD..  (1996)  Nonclassical 2,4-diamino-8-deazafolate analogues as inhibitors of dihydrofolate reductases from rat liver, Pneumocystis carinii, and Toxoplasma gondii.,  39  (9): [PMID:8627607] [10.1021/jm950918e]

2. Gangjee A, Lin X..  (2005)  CoMFA and CoMSIA analyses of Pneumocystis carinii dihydrofolate reductase, Toxoplasma gondii dihydrofolate reductase, and rat liver dihydrofolate reductase.,  48  (5): [PMID:15743188] [10.1021/jm040153n]

Source

Source(1):

• Scientific Literature