N-(Diphenylmethyl)-3-[(2R,6R,11R)-8-hydroxy-6,11-dimethyl-1,4,5,6-tetrahydro-2,6-methano-3-benzazocin-3(2H)-yl]-N-methylpropanamide

ID: ALA4453773

Chembl Id: CHEMBL4453773

PubChem CID: 155522689

Max Phase: Preclinical

Molecular Formula: C31H36N2O2

Molecular Weight: 468.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)N(C)C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C31H36N2O2/c1-22-28-20-25-14-15-26(34)21-27(25)31(22,2)17-19-33(28)18-16-29(35)32(3)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,21-22,28,30,34H,16-20H2,1-3H3/t22-,28+,31+/m0/s1

Standard InChI Key:  GIMXJSDDNVXDHG-SNSRZVPCSA-N

Alternative Forms

1. Parent:

   

   ALA4453773

   ---

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: 468.64

Molecular Weight (Monoisotopic): 468.2777

AlogP: 5.55

#Rotatable Bonds: 6

Polar Surface Area: 43.78

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.49

CX Basic pKa: 9.70

CX LogP: 5.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: 0.37

References

1. Ronsisvalle S, Aricò G, Panarello F, Spadaro A, Pasquinucci L, Pappalardo MS, Parenti C, Ronsisvalle N..  (2016)  An LP1 analogue, selective MOR agonist with a peculiar pharmacological profile, used to scrutiny the ligand binding domain.,  24  (21): [PMID:27624520] [10.1016/j.bmc.2016.08.057]

Source

Source(1):

• Scientific Literature