7-(naphthalen-2-ylmethyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

ID: ALA5279457

Chembl Id: CHEMBL5279457

Max Phase: Preclinical

Molecular Formula: C21H17N5

Molecular Weight: 339.40

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3ccccc3c2)n1

Standard InChI:  InChI=1S/C21H17N5/c22-20-19-16-9-10-26(18(16)8-7-17(19)24-21(23)25-20)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-11H,12H2,(H4,22,23,24,25)

Standard InChI Key:  ZQPHIGGVONVAFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279457

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.40

Molecular Weight (Monoisotopic): 339.1484

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 82.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 4.08

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -1.00

References

1. He J, Qiao W, An Q, Yang T, Luo Y..  (2020)  Dihydrofolate reductase inhibitors for use as antimicrobial agents.,  195  [PMID:32298876] [10.1016/j.ejmech.2020.112268]

Source

Source(1):

• Scientific Literature