ID: ALA2029605

Max Phase: Phase

Molecular Formula: C40H63N15O13

Molecular Weight: 962.04

Molecule Type: Protein

Representations

Synonyms (5): Azp-531 | Livoletide | AZP 531 | AZP-531 | AZP531
Synonyms from Alternative Forms(5):

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C40H63N15O13/c1-19(2)31-38(67)51-23(8-11-29(42)58)34(63)53-26(17-56)39(68)55-14-4-6-27(55)37(66)50-24(9-12-30(59)60)33(62)52-25(15-20-16-45-18-47-20)36(65)49-22(7-10-28(41)57)32(61)48-21(35(64)54-31)5-3-13-46-40(43)44/h16,18-19,21-27,31,56H,3-15,17H2,1-2H3,(H2,41,57)(H2,42,58)(H,45,47)(H,48,61)(H,49,65)(H,50,66)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,59,60)(H4,43,44,46)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1

Standard InChI Key:  JXPWLIYXIWGWSA-CLBRJLNISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 962.04

Molecular Weight (Monoisotopic): 961.4730

AlogP: -6.34

#Rotatable Bonds: 17

Polar Surface Area: 458.30

Molecular Species: ZWITTERION

HBA: 14

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.90

CX Basic pKa: 11.62

CX LogP: -10.18

CX LogD: -10.24

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: 0.68

References

1. Granata R, Settanni F, Julien M, Nano R, Togliatto G, Trombetta A, Gallo D, Piemonti L, Brizzi MF, Abribat T, van Der Lely AJ, Ghigo E..  (2012)  Des-acyl ghrelin fragments and analogues promote survival of pancreatic β-cells and human pancreatic islets and prevent diabetes in streptozotocin-treated rats.,  55  (6): [PMID:22352743] [10.1021/jm201223m]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates