ID: ALA4788762

Max Phase: Preclinical

Molecular Formula: C47H58N10O8

Molecular Weight: 891.04

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(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C47H58N10O8/c1-2-35(42(51)60)53-45(63)38(22-27-15-18-32(58)19-16-27)56-44(62)37(13-7-8-20-48)54-47(65)40(24-31-26-52-36-12-6-5-11-33(31)36)57-46(64)39(55-43(61)34(49)25-41(50)59)23-28-14-17-29-9-3-4-10-30(29)21-28/h3-6,9-12,14-19,21,26,34-35,37-40,52,58H,2,7-8,13,20,22-25,48-49H2,1H3,(H2,50,59)(H2,51,60)(H,53,63)(H,54,65)(H,55,61)(H,56,62)(H,57,64)/t34-,35?,37-,38-,39?,40-/m0/s1

Standard InChI Key:  SMCOYWUQASMHQE-CIXHJIQDSA-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: 891.04

Molecular Weight (Monoisotopic): 890.4439

AlogP: 0.71

#Rotatable Bonds: 24

Polar Surface Area: 319.74

Molecular Species: BASE

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.27

CX LogP: -0.22

CX LogD: -2.01

Aromatic Rings: 5

Heavy Atoms: 65

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