ID: ALA4783104

Max Phase: Preclinical

Molecular Formula: C45H57N11O9

Molecular Weight: 896.02

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H](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/C45H57N11O9/c1-24(57)39(40(49)60)56-45(65)35(18-25-13-15-28(58)16-14-25)54-42(62)34(12-6-7-17-46)52-43(63)37(20-27-23-51-33-11-5-3-9-30(27)33)55-44(64)36(53-41(61)31(47)21-38(48)59)19-26-22-50-32-10-4-2-8-29(26)32/h2-5,8-11,13-16,22-24,31,34-37,39,50-51,57-58H,6-7,12,17-21,46-47H2,1H3,(H2,48,59)(H2,49,60)(H,52,63)(H,53,61)(H,54,62)(H,55,64)(H,56,65)/t24-,31+,34+,35+,36+,37+,39+/m1/s1

Standard InChI Key:  QYXABJILOMKVOP-PMPNJECKSA-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: 896.02

Molecular Weight (Monoisotopic): 895.4341

AlogP: -1.00

#Rotatable Bonds: 24

Polar Surface Area: 355.76

Molecular Species: BASE

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.19

CX LogP: -2.26

CX LogD: -4.05

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: 0.22

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