(4a-hydroxy-9-methyl-2,3,4,4a,9,9a-hexahydro-1H-pyrido[2,3-b]indol-1-yl)(m-tolyl)methanone

ID: ALA4568342

Chembl Id: CHEMBL4568342

PubChem CID: 155560307

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N2CCCC3(O)c4ccccc4N(C)C23)c1

Standard InChI:  InChI=1S/C20H22N2O2/c1-14-7-5-8-15(13-14)18(23)22-12-6-11-20(24)16-9-3-4-10-17(16)21(2)19(20)22/h3-5,7-10,13,19,24H,6,11-12H2,1-2H3

Standard InChI Key:  FVTSRFFUFRDZGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4568342

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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: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 2.89

#Rotatable Bonds: 1

Polar Surface Area: 43.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -0.10

References

1. Zheng S, Zhu R, Zhou X, Chen L, Bai H, Zhang J..  (2019)  Synthesis and biological evaluation of calycanthaceous alkaloid analogs.,  27  (21): [PMID:31521458] [10.1016/j.bmc.2019.115088]

Source

Source(1):

• Scientific Literature