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

ID: ALA4563260

Chembl Id: CHEMBL4563260

PubChem CID: 155559567

Max Phase: Preclinical

Molecular Formula: C18H26N2O2

Molecular Weight: 302.42

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H26N2O2/c1-3-4-5-11-16(21)20-13-8-12-18(22)14-9-6-7-10-15(14)19(2)17(18)20/h6-7,9-10,17,22H,3-5,8,11-13H2,1-2H3

Standard InChI Key:  IKPDOFXRFIEFMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563260

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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: 302.42

Molecular Weight (Monoisotopic): 302.1994

AlogP: 2.85

#Rotatable Bonds: 4

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: 3.14

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: 0.62

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