5-(8-Ethyl-2,2,4-trimethyl-1,2-dihydro-quinolin-6-ylmethyl)-pyrimidine-2,4-diamine

ID: ALA300371

Chembl Id: CHEMBL300371

PubChem CID: 44301253

Max Phase: Preclinical

Molecular Formula: C19H25N5

Molecular Weight: 323.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C

Standard InChI:  InChI=1S/C19H25N5/c1-5-13-6-12(7-14-10-22-18(21)23-17(14)20)8-15-11(2)9-19(3,4)24-16(13)15/h6,8-10,24H,5,7H2,1-4H3,(H4,20,21,22,23)

Standard InChI Key:  HKYABJILRFCIHU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA300371

   5-[(8-ethyl-2,2,4-trimethyl-1H-quinolin-6-yl)methyl]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: 323.44

Molecular Weight (Monoisotopic): 323.2110

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.16

CX LogP: 3.55

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 0.20

References

1. Johnson JV, Rauchman BS, Baccanari DP, Roth B..  (1989)  2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 12. 1,2-Dihydroquinolylmethyl analogues with high activity and specificity for bacterial dihydrofolate reductase.,  32  (8): [PMID:2666668] [10.1021/jm00128a042]

Source

Source(1):

• Scientific Literature