ID: ALA1934017

Max Phase: Preclinical

Molecular Formula: C18H21NO

Molecular Weight: 267.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)NCc1ccc2c(c1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C18H21NO/c1-2-16(12-20)19-11-13-7-8-18-15(9-13)10-14-5-3-4-6-17(14)18/h3-9,16,19-20H,2,10-12H2,1H3/t16-/m1/s1

Standard InChI Key:  GSICPMHTSFUQHK-MRXNPFEDSA-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: 267.37

Molecular Weight (Monoisotopic): 267.1623

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.07

CX LogP: 3.55

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.38

References

1. Dobrikov GM, Valcheva V, Stoilova-Disheva M, Momekov G, Tzvetkova P, Chimov A, Dimitrov V..  (2012)  Synthesis and in vitro antimycobacterial activity of compounds derived from (R)- and (S)-2-amino-1-butanol - The crucial role of the configuration.,  48  [PMID:22154833] [10.1016/j.ejmech.2011.11.035]

Source

Source(1):

• Scientific Literature