ID: ALA2107075

Max Phase: Phase

Molecular Formula: C13H18Cl2N2O2

Molecular Weight: 305.21

Molecule Type: Small molecule

Representations

Synonyms (2): L-m-sarcolysin | NSC-67781
Synonyms from Alternative Forms(2):

Canonical SMILES:  N[C@@H](Cc1cccc(N(CCCl)CCCl)c1)C(=O)O

Standard InChI:  InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)/t12-/m0/s1

Standard InChI Key:  QDGAVODICPCDMU-LBPRGKRZSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 305.21

Molecular Weight (Monoisotopic): 304.0745

AlogP: 1.93

#Rotatable Bonds: 8

Polar Surface Area: 66.56

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.67

CX Basic pKa: 9.45

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.11

References

1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names