NA

ID: ALA3274598

Chembl Id: CHEMBL3274598

PubChem CID: 90678779

Max Phase: Preclinical

Molecular Formula: C28H30N2O3

Molecular Weight: 442.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=CC(=O)N1c1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1

Standard InChI:  InChI=1S/C28H30N2O3/c31-22-9-6-20-17-25-23-3-1-2-13-28(23,24(20)18-22)14-16-29(25)15-12-19-4-7-21(8-5-19)30-26(32)10-11-27(30)33/h4-11,18,23,25,31H,1-3,12-17H2/t23-,25+,28+/m0/s1

Standard InChI Key:  LXUFOFLFTFODMF-KSCKTEMCSA-N

Alternative Forms

1. Parent:

   

   ALA3274598

   1-[4-[2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethyl]phenyl]pyrrole-2,5-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.56

Molecular Weight (Monoisotopic): 442.2256

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 60.85

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: 10.83

CX LogP: 3.79

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.72

Np Likeness Score: 0.52

References

1. Portoghese PS, Hanson RN, Telang VG, Winger JL, Takemori AE..  (1977)  3-Hydroxy-17-aralkylmorphinans as potential opiate receptor-site-directed alkylating agents.,  20  (8): [PMID:197237] [10.1021/jm00218a006]

Source

Source(1):

• Scientific Literature