SID849435

ID: ALA1599483

Chembl Id: CHEMBL1599483

PubChem CID: 6602610

Max Phase: Preclinical

Molecular Formula: C16H21ClN2O4

Molecular Weight: 304.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12.Cl

Standard InChI:  InChI=1S/C16H20N2O4.ClH/c1-10-5-6-12-11(9-10)13(15(19)21-2)14(16(20)22-3)18(12)8-4-7-17;/h5-6,9H,4,7-8,17H2,1-3H3;1H

Standard InChI Key:  RTWLZGBBOCXCAA-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

Calculated Properties

Molecular Weight: 304.35

Molecular Weight (Monoisotopic): 304.1423

AlogP: 1.87

#Rotatable Bonds: 5

Polar Surface Area: 83.55

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.31

CX LogP: 2.00

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays