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

ID: ALA5201889

Chembl Id: CHEMBL5201889

PubChem CID: 85933583

Max Phase: Preclinical

Molecular Formula: C15H13N5S

Molecular Weight: 295.37

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2c(ccc3c2ccn3Cc2cccs2)n1

Standard InChI:  InChI=1S/C15H13N5S/c16-14-13-10-5-6-20(8-9-2-1-7-21-9)12(10)4-3-11(13)18-15(17)19-14/h1-7H,8H2,(H4,16,17,18,19)

Standard InChI Key:  WUXYXUSWMVGGNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201889

   7-(Thiophen-2-ylmethyl)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: 295.37

Molecular Weight (Monoisotopic): 295.0892

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 82.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.98

CX LogP: 3.00

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -1.82

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