ID: ALA4792481

Max Phase: Preclinical

Molecular Formula: C45H57N11O8

Molecular Weight: 880.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C45H57N11O8/c1-2-32(40(49)59)52-43(62)36(19-25-14-16-28(57)17-15-25)55-42(61)35(13-7-8-18-46)53-44(63)38(21-27-24-51-34-12-6-4-10-30(27)34)56-45(64)37(54-41(60)31(47)22-39(48)58)20-26-23-50-33-11-5-3-9-29(26)33/h3-6,9-12,14-17,23-24,31-32,35-38,50-51,57H,2,7-8,13,18-22,46-47H2,1H3,(H2,48,58)(H2,49,59)(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,56,64)/t31-,32?,35+,36+,37+,38+/m1/s1

Standard InChI Key:  BBWQAECBEWIJLD-HRKOECRMSA-N

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

Properties

Molecular Weight: 880.02

Molecular Weight (Monoisotopic): 879.4392

AlogP: 0.03

#Rotatable Bonds: 24

Polar Surface Area: 335.53

Molecular Species: BASE

HBA: 10

HBD: 12

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.27

CX LogP: -1.11

CX LogD: -2.90

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: 0.16

References

1. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C.  (2016)  Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist.,  59  (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164]

Source

Source(1):

• Scientific Literature