ID: ALA301105

Max Phase: Preclinical

Molecular Formula: C17H20N6O2

Molecular Weight: 340.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1

Standard InChI:  InChI=1S/C17H20N6O2/c1-23(13-8-11(24-2)5-7-14(13)25-3)9-10-4-6-12-15(20-10)16(18)22-17(19)21-12/h4-8H,9H2,1-3H3,(H4,18,19,21,22)

Standard InChI Key:  MBIDRNHTYNBDML-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: 340.39

Molecular Weight (Monoisotopic): 340.1648

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 112.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.17

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.83

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