1,3-Diamino-7-(2-(fluorobenzyl)-7H-pyrrolo[3,2-f]quinazoline

ID: ALA5194771

Chembl Id: CHEMBL5194771

Cas Number: 65829-22-3

PubChem CID: 85934126

Max Phase: Preclinical

Molecular Formula: C17H14FN5

Molecular Weight: 307.33

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2F)n1

Standard InChI:  InChI=1S/C17H14FN5/c18-12-4-2-1-3-10(12)9-23-8-7-11-14(23)6-5-13-15(11)16(19)22-17(20)21-13/h1-8H,9H2,(H4,19,20,21,22)

Standard InChI Key:  HAPAUTSWUJUYGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194771

   7-[(2-Fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

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: 307.33

Molecular Weight (Monoisotopic): 307.1233

AlogP: 2.94

#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: 3.23

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.56

References

1. Li Y, Ouyang Y, Wu H, Wang P, Huang Y, Li X, Chen H, Sun Y, Hu X, Wang X, Li G, Lu Y, Li C, Lu X, Pang J, Nie T, Sang X, Dong L, Dong W, Jiang J, Paterson IC, Yang X, Hong W, Wang H, You X..  (2022)  The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.,  228  [PMID:34802838] [10.1016/j.ejmech.2021.113979]

Source

Source(1):

• Scientific Literature