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

ID: ALA4475089

Chembl Id: CHEMBL4475089

PubChem CID: 155537326

Max Phase: Preclinical

Molecular Formula: C19H20N2O2

Molecular Weight: 308.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2C2(O)CCCN(C(=O)c3ccccc3)C12

Standard InChI:  InChI=1S/C19H20N2O2/c1-20-16-11-6-5-10-15(16)19(23)12-7-13-21(18(19)20)17(22)14-8-3-2-4-9-14/h2-6,8-11,18,23H,7,12-13H2,1H3

Standard InChI Key:  DGXTVBGEJVRMCF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475089

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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: 308.38

Molecular Weight (Monoisotopic): 308.1525

AlogP: 2.59

#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: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: 0.21

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