ID: ALA4777923

Max Phase: Preclinical

Molecular Formula: C44H55N11O11S2

Molecular Weight: 978.12

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)c(S(=O)(=O)O)c1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C44H55N11O11S2/c45-14-6-5-11-31(41(60)53-32(42(61)55-35(22-67)39(48)58)15-23-12-13-36(56)37(16-23)68(64,65)66)51-43(62)34(18-25-21-50-30-10-4-2-8-27(25)30)54-44(63)33(52-40(59)28(46)19-38(47)57)17-24-20-49-29-9-3-1-7-26(24)29/h1-4,7-10,12-13,16,20-21,28,31-35,49-50,56,67H,5-6,11,14-15,17-19,22,45-46H2,(H2,47,57)(H2,48,58)(H,51,62)(H,52,59)(H,53,60)(H,54,63)(H,55,61)(H,64,65,66)/t28-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  NCBMGAJLEFPYNK-DATVRVMLSA-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: 978.12

Molecular Weight (Monoisotopic): 977.3524

AlogP: -1.20

#Rotatable Bonds: 25

Polar Surface Area: 389.90

Molecular Species: ZWITTERION

HBA: 13

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.15

CX Basic pKa: 10.16

CX LogP: -1.97

CX LogD: -2.08

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.02

Np Likeness Score: 0.09

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