SID504654

ID: ALA2000269

Chembl Id: CHEMBL2000269

PubChem CID: 6918174

Max Phase: Preclinical

Molecular Formula: C21H21Cl2NO5

Molecular Weight: 401.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1.Cl

Standard InChI:  InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m1./s1

Standard InChI Key:  LGMSNQNWOCSPIK-KELGLJHESA-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: 401.85

Molecular Weight (Monoisotopic): 401.1030

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 94.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.67

CX Basic pKa: 7.31

CX LogP: 2.44

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays