N'-((S)-2-(2-((R)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)propanamido)acetamido)-3-phenylpropanoyl)-4-oxo-4-(1-phenethylpiperidin-4-ylamino)butanehydrazide

ID: ALA235107

Chembl Id: CHEMBL235107

PubChem CID: 23634920

Max Phase: Preclinical

Molecular Formula: C40H52N8O7

Molecular Weight: 756.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1

Standard InChI:  InChI=1S/C40H52N8O7/c1-27(43-39(54)33(41)24-30-12-14-32(49)15-13-30)38(53)42-26-37(52)45-34(25-29-10-6-3-7-11-29)40(55)47-46-36(51)17-16-35(50)44-31-19-22-48(23-20-31)21-18-28-8-4-2-5-9-28/h2-15,27,31,33-34,49H,16-26,41H2,1H3,(H,42,53)(H,43,54)(H,44,50)(H,45,52)(H,46,51)(H,47,55)/t27-,33+,34+/m1/s1

Standard InChI Key:  DSXQNAAVJJDPAE-KUSJRIKGSA-N

Alternative Forms

1. Parent:

   

   ALA235107

   4-Anilidopiperidine, 11

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: 756.90

Molecular Weight (Monoisotopic): 756.3959

AlogP: 0.36

#Rotatable Bonds: 18

Polar Surface Area: 224.09

Molecular Species: BASE

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.46

CX Basic pKa: 13.66

CX LogP: -0.26

CX LogD: -1.85

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: -0.68

References

1. Lee YS, Petrov R, Park CK, Ma SW, Davis P, Lai J, Porreca F, Vardanyan R, Hruby VJ..  (2007)  Development of novel enkephalin analogues that have enhanced opioid activities at both mu and delta opioid receptors.,  50  (22): [PMID:17927164] [10.1021/jm061465o]

Source

Source(1):

• Scientific Literature