5-(8-Methoxy-1,2,3,4-tetrahydro-quinolin-6-ylmethyl)-pyrimidine-2,4-diamine

ID: ALA301628

Chembl Id: CHEMBL301628

PubChem CID: 23323056

Max Phase: Preclinical

Molecular Formula: C15H19N5O

Molecular Weight: 285.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2

Standard InChI:  InChI=1S/C15H19N5O/c1-21-12-7-9(5-10-3-2-4-18-13(10)12)6-11-8-19-15(17)20-14(11)16/h5,7-8,18H,2-4,6H2,1H3,(H4,16,17,19,20)

Standard InChI Key:  KUPCVEUDIMEMHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA301628

   2,4-Diamino-5-(1,2,3,4-tetrahydro-8-methoxy-6-quinolylmethyl)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: 285.35

Molecular Weight (Monoisotopic): 285.1590

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 99.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.17

CX LogP: 1.56

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 0.04

References

1. Rauckman BS, Tidwell MY, Johnson JV, Roth B..  (1989)  2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 10. 2,4-Diamino-5-(6-quinolylmethyl)- and -[(tetrahydro-6-quinolyl)methyl]pyrimidine derivatives. Further specificity studies.,  32  (8): [PMID:2502632] [10.1021/jm00128a040]

Source

Source(1):

• Scientific Literature