ID: ALA3822627

Max Phase: Preclinical

Molecular Formula: C20H31N3O2

Molecular Weight: 345.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C20H31N3O2/c1-2-3-4-5-6-7-11-14-20(25)19(16-24)23-15-18(21-22-23)17-12-9-8-10-13-17/h8-10,12-13,15,19-20,24-25H,2-7,11,14,16H2,1H3/t19-,20+/m0/s1

Standard InChI Key:  ASUWTIMDHBWLLH-VQTJNVASSA-N

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

Properties

Molecular Weight: 345.49

Molecular Weight (Monoisotopic): 345.2416

AlogP: 3.98

#Rotatable Bonds: 12

Polar Surface Area: 71.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.18

References

1. Vijai Kumar Reddy T, Jyotsna A, Prabhavathi Devi BL, Prasad RB, Poornachandra Y, Ganesh Kumar C..  (2016)  Design, synthesis and in vitro biological evaluation of short-chain C12-sphinganine and its 1,2,3-triazole analogs as potential antimicrobial and anti-biofilm agents.,  118  [PMID:27128176] [10.1016/j.ejmech.2016.04.020]

Source

Source(1):

• Scientific Literature