(1R,12S,19S)-12-Ethyl-9,16-diazapentacyclo[10.6.1.0(1,9).0(3,8).0(16,19)]nonadeca-3,5,7-triene-2,10-dione

ID: ALA4451048

Chembl Id: CHEMBL4451048

PubChem CID: 153284511

Max Phase: Preclinical

Molecular Formula: C19H22N2O2

Molecular Weight: 310.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@]12CCCN3CC[C@]4(C(=O)c5ccccc5N4C(=O)C1)[C@@H]32

Standard InChI:  InChI=1S/C19H22N2O2/c1-2-18-8-5-10-20-11-9-19(17(18)20)16(23)13-6-3-4-7-14(13)21(19)15(22)12-18/h3-4,6-7,17H,2,5,8-12H2,1H3/t17-,18-,19-/m0/s1

Standard InChI Key:  PCNMKTARTWHJPD-FHWLQOOXSA-N

Alternative Forms

1. Parent:

   

   ALA4451048

   ---

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: 310.40

Molecular Weight (Monoisotopic): 310.1681

AlogP: 2.62

#Rotatable Bonds: 1

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 1.97

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: 0.82

References

1. Norwood VM, Brice-Tutt AC, Eans SO, Stacy HM, Shi G, Ratnayake R, Rocca JR, Abboud KA, Li C, Luesch H, McLaughlin JP, Huigens RW..  (2020)  Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine's Biological Activity.,  63  (10): [PMID:31913038] [10.1021/acs.jmedchem.9b01924]

Source

Source(1):

• Scientific Literature