ID: ALA3618098

Max Phase: Preclinical

Molecular Formula: C18H21Cl2NO2

Molecular Weight: 317.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NCCC(=O)c1ccc(Cl)cc1)[C@@H](O)c1ccccc1.Cl

Standard InChI:  InChI=1S/C18H20ClNO2.ClH/c1-13(18(22)15-5-3-2-4-6-15)20-12-11-17(21)14-7-9-16(19)10-8-14;/h2-10,13,18,20,22H,11-12H2,1H3;1H/t13-,18-;/m1./s1

Standard InChI Key:  SBIIUDRDYSFAQS-QRGZVCNKSA-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: 317.82

Molecular Weight (Monoisotopic): 317.1183

AlogP: 3.62

#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: 9.07

CX LogP: 3.39

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.53

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