SID492827

ID: ALA4299152

Chembl Id: CHEMBL4299152

PubChem CID: 136505342

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O3S

Molecular Weight: 352.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@]1(O)C[C@@]34C[C@H](N2)SC4=CC1=O.[Cl-]

Standard InChI:  InChI=1S/C18H13N3O3S.ClH/c22-8-3-9-17-4-10(25-9)20-14-12(17)15-11-7(5-19-13(11)16(14)23)1-2-21(15)18(8,24)6-17;/h3,5,10,24H,1-2,4,6H2,(H,19,20,23);1H/t10-,17?,18-;/m1./s1

Standard InChI Key:  VVCRENDCBPKIRI-INELRIDNSA-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: 352.40

Molecular Weight (Monoisotopic): 352.0750

AlogP: 0.43

#Rotatable Bonds: 0

Polar Surface Area: 85.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.19

CX Basic pKa:

CX LogP: -3.68

CX LogD: -3.67

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 2.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays