5-Methoxymethyl-6-[(3,4,5-trimethoxy-phenylamino)-methyl]-pyrido[2,3-d]pyrimidine-2,4-diamine

ID: ALA151673

Chembl Id: CHEMBL151673

PubChem CID: 482165

Max Phase: Preclinical

Molecular Formula: C19H24N6O4

Molecular Weight: 400.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1c(CNc2cc(OC)c(OC)c(OC)c2)cnc2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C19H24N6O4/c1-26-9-12-10(8-23-18-15(12)17(20)24-19(21)25-18)7-22-11-5-13(27-2)16(29-4)14(6-11)28-3/h5-6,8,22H,7,9H2,1-4H3,(H4,20,21,23,24,25)

Standard InChI Key:  PZZGUYRRUOQPOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA151673

   5-(Methoxymethyl)-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

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: 400.44

Molecular Weight (Monoisotopic): 400.1859

AlogP: 1.97

#Rotatable Bonds: 8

Polar Surface Area: 139.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.10

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.47

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