ID: ALA4778562

Max Phase: Preclinical

Molecular Formula: C44H55N11O9

Molecular Weight: 881.99

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](CO)C(N)=O

Standard InChI:  InChI=1S/C44H55N11O9/c45-16-6-5-11-33(41(61)53-34(17-24-12-14-27(57)15-13-24)42(62)55-37(23-56)39(48)59)51-43(63)36(19-26-22-50-32-10-4-2-8-29(26)32)54-44(64)35(52-40(60)30(46)20-38(47)58)18-25-21-49-31-9-3-1-7-28(25)31/h1-4,7-10,12-15,21-22,30,33-37,49-50,56-57H,5-6,11,16-20,23,45-46H2,(H2,47,58)(H2,48,59)(H,51,63)(H,52,60)(H,53,61)(H,54,64)(H,55,62)/t30-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  RRFIGBGLRVMLOK-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: 881.99

Molecular Weight (Monoisotopic): 881.4184

AlogP: -1.38

#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: 10.18

CX LogP: -2.68

CX LogD: -4.47

Aromatic Rings: 5

Heavy Atoms: 64

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