5-Methyl-6-(quinolin-5-ylaminomethyl)-pyrido[2,3-d]pyrimidine-2,4-diamine

ID: ALA151958

Chembl Id: CHEMBL151958

PubChem CID: 446752

Max Phase: Preclinical

Molecular Formula: C18H17N7

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CNc2cccc3ncccc23)cnc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

Standard InChI Key:  KMSATRJZEXNGDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA151958

   6-([5-Quinolylamino]methyl)-2,4-diamino-5-methylpyrido[2,3-D]pyrimidine

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: 331.38

Molecular Weight (Monoisotopic): 331.1545

AlogP: 2.66

#Rotatable Bonds: 3

Polar Surface Area: 115.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.12

CX LogP: 2.02

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.02

References

1. Debnath AK..  (2002)  Pharmacophore mapping of a series of 2,4-diamino-5-deazapteridine inhibitors of Mycobacterium avium complex dihydrofolate reductase.,  45  (1): [PMID:11754578] [10.1021/jm010360c]

Source

Source(1):

• Scientific Literature