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

ID: ALA148938

Chembl Id: CHEMBL148938

PubChem CID: 463908

Max Phase: Preclinical

Molecular Formula: C18H21N5O3S

Molecular Weight: 387.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(SCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H21N5O3S/c1-9-10(7-21-17-14(9)16(19)22-18(20)23-17)8-27-11-5-12(24-2)15(26-4)13(6-11)25-3/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23)

Standard InChI Key:  QLMIARUXUJWQRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA148938

   5-Methyl-6-[(3,4,5-trimethoxyphenyl)sulfanylmethyl]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: 387.47

Molecular Weight (Monoisotopic): 387.1365

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 118.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.63

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -0.51

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