SID92763838

ID: ALA1724189

Chembl Id: CHEMBL1724189

Cas Number: 750522-61-3

PubChem CID: 432465

Max Phase: Preclinical

Molecular Formula: C17H16N6

Molecular Weight: 304.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1

Standard InChI:  InChI=1S/C17H16N6/c18-11-3-1-10(2-4-11)9-23-8-7-12-14(23)6-5-13-15(12)16(19)22-17(20)21-13/h1-8H,9,18H2,(H4,19,20,21,22)

Standard InChI Key:  LNEWNMFMWDBAKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1724189

   7H-Pyrrolo(3,2-f)quinazoline-1,3-diamine, 7-((4-aminophenyl)methyl)-

2. Alternative Forms:

   

   ALA1724189

   7H-Pyrrolo[3,3-diamine, 7-[(4-aminophenyl)methyl]-, dihydrochloride

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

Calculated Properties

Molecular Weight: 304.36

Molecular Weight (Monoisotopic): 304.1436

AlogP: 2.38

#Rotatable Bonds: 2

Polar Surface Area: 108.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.00

CX LogP: 2.26

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.49

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

2.  (2021)  Mettl16 inhibitors and uses thereof, 

3. 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(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data