6-(benzyloxy)-9-(4-chlorobenzoyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazole-3-carboxylic acid

ID: ALA4567486

Chembl Id: CHEMBL4567486

PubChem CID: 155558418

Max Phase: Preclinical

Molecular Formula: C27H24ClNO4

Molecular Weight: 461.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C1CCC2C(C1)c1cc(OCc3ccccc3)ccc1N2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H24ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19,22,24H,8,12,14,16H2,(H,31,32)

Standard InChI Key:  ZVRMJSANROBCBS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4567486

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.95

Molecular Weight (Monoisotopic): 461.1394

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.73

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.45

References

1. Wang JT, Peng JG, Zhang JQ, Wang ZX, Zhang Y, Zhou XR, Miao J, Tang L..  (2019)  Novel berberine-based derivatives with potent hypoglycemic activity.,  29  (23): [PMID:31629632] [10.1016/j.bmcl.2019.126709]

Source

Source(1):

• Scientific Literature