ID: ALA4786585

Max Phase: Preclinical

Molecular Formula: C45H55N11O10

Molecular Weight: 910.00

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C45H55N11O10/c46-16-6-5-11-33(42(63)55-35(17-24-12-14-27(57)15-13-24)43(64)53-34(40(49)61)21-39(59)60)52-44(65)37(19-26-23-51-32-10-4-2-8-29(26)32)56-45(66)36(54-41(62)30(47)20-38(48)58)18-25-22-50-31-9-3-1-7-28(25)31/h1-4,7-10,12-15,22-23,30,33-37,50-51,57H,5-6,11,16-21,46-47H2,(H2,48,58)(H2,49,61)(H,52,65)(H,53,64)(H,54,62)(H,55,63)(H,56,66)(H,59,60)/t30-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  LEWOSKAMPUXEGW-BPAOWUMVSA-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: 910.00

Molecular Weight (Monoisotopic): 909.4133

AlogP: -0.90

#Rotatable Bonds: 25

Polar Surface Area: 372.83

Molecular Species: ZWITTERION

HBA: 11

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.91

CX Basic pKa: 10.27

CX LogP: -3.75

CX LogD: -3.85

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: 0.21

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