ID: ALA3220673

Max Phase: Preclinical

Molecular Formula: C16H18ClNO2

Molecular Weight: 255.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(Cc1ccc2c(c1)OCO2)c1ccccc1.Cl

Standard InChI:  InChI=1S/C16H17NO2.ClH/c1-17-14(13-5-3-2-4-6-13)9-12-7-8-15-16(10-12)19-11-18-15;/h2-8,10,14,17H,9,11H2,1H3;1H

Standard InChI Key:  GHCSJWZPVDAJSI-UHFFFAOYSA-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: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.53

CX LogP: 3.23

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -0.11

References

1. Gandy MN, McIldowie M, Lewis K, Wasik AM, Salomonczyk D, Wagg K, Millar ZA, Tindiglia D, Huot P, Johnston T, Thiele S, Nguyen B, Barnes NM, Brotchie JM, Martin-Iverson MT, Nash J, Gordon J, Piggott MJ.  (2010)  Redesigning the designer drug ecstasy: non-psychoactive MDMA analogues exhibiting Burkitt's lymphoma cytotoxicity,  1  (4): [10.1039/C0MD00108B]

Source

Source(1):

• Scientific Literature