ID: ALA3618100

Max Phase: Preclinical

Molecular Formula: C18H22ClNO2

Molecular Weight: 283.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NCCC(=O)c1ccccc1)[C@@H](O)c1ccccc1.Cl

Standard InChI:  InChI=1S/C18H21NO2.ClH/c1-14(18(21)16-10-6-3-7-11-16)19-13-12-17(20)15-8-4-2-5-9-15;/h2-11,14,18-19,21H,12-13H2,1H3;1H/t14-,18-;/m1./s1

Standard InChI Key:  XJPHUYUFJJLMDA-KEZWHQCISA-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: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 2.97

#Rotatable Bonds: 7

Polar Surface Area: 49.33

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 9.08

CX LogP: 2.79

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.21

References

1. Chennakesava Rao K, Easwaramoorthi K, Arun Y, Balachandran C, Muralidhara Rao KS, Govindhan M, Emi N, Prakasam T, Perumal PT..  (2015)  Synthesis of BF₃ catalyzed Mannich derivatives with excellent ee from phenylpropanolamine, study of their antimicrobial activity and molecular docking.,  25  (19): [PMID:26296475] [10.1016/j.bmcl.2015.07.096]

Source

Source(1):

• Scientific Literature