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

ID: ALA4442357

Chembl Id: CHEMBL4442357

PubChem CID: 155515838

Max Phase: Preclinical

Molecular Formula: C30H34N2O2

Molecular Weight: 454.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H34N2O2/c1-21-27-19-24-13-14-25(33)20-26(24)30(21,2)16-18-32(27)17-15-28(34)31-29(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,20-21,27,29,33H,15-19H2,1-2H3,(H,31,34)/t21-,27+,30+/m0/s1

Standard InChI Key:  KITQWBIFOIKVCM-FXBCZQQTSA-N

Alternative Forms

1. Parent:

   

   ALA4442357

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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: 454.61

Molecular Weight (Monoisotopic): 454.2620

AlogP: 5.21

#Rotatable Bonds: 6

Polar Surface Area: 52.57

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.48

CX Basic pKa: 9.68

CX LogP: 5.11

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: 0.28

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