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

ID: ALA4573049

Chembl Id: CHEMBL4573049

PubChem CID: 155563146

Max Phase: Preclinical

Molecular Formula: C19H28N2O2

Molecular Weight: 316.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12

Standard InChI:  InChI=1S/C19H28N2O2/c1-3-4-5-6-12-17(22)21-14-9-13-19(23)15-10-7-8-11-16(15)20(2)18(19)21/h7-8,10-11,18,23H,3-6,9,12-14H2,1-2H3

Standard InChI Key:  YSOBGYLQMYZCIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4573049

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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: 316.45

Molecular Weight (Monoisotopic): 316.2151

AlogP: 3.24

#Rotatable Bonds: 5

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: 3.58

CX LogD: 3.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: 0.64

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