ID: ALA1213411

Max Phase: Preclinical

Molecular Formula: C11H15ClN2O3

Molecular Weight: 222.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCCCO/N=C/c1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C11H14N2O3.ClH/c12-5-2-6-16-13-8-9-3-1-4-10(7-9)11(14)15;/h1,3-4,7-8H,2,5-6,12H2,(H,14,15);1H/b13-8+;

Standard InChI Key:  PKDHXPONTZHPEW-FNXZNAJJSA-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: 222.24

Molecular Weight (Monoisotopic): 222.1004

AlogP: 1.08

#Rotatable Bonds: 6

Polar Surface Area: 84.91

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa: 10.13

CX LogP: -1.27

CX LogD: -1.27

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.43

Np Likeness Score: -0.31

References

1. Chung S, Parker JB, Bianchet M, Amzel LM, Stivers JT..  (2009)  Impact of linker strain and flexibility in the design of a fragment-based inhibitor.,  5  (6): [PMID:19396178] [10.1038/nchembio.163]

Source

Source(1):

• Scientific Literature