ID: ALA2029459

Max Phase: Preclinical

Molecular Formula: C40H66N16O13

Molecular Weight: 979.07

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C40H66N16O13/c1-19(2)31(38(68)50-22(32(44)62)7-10-28(42)58)55-35(65)23(5-3-13-48-40(45)46)51-33(63)24(8-11-29(43)59)52-36(66)26(15-20-16-47-18-49-20)54-34(64)25(9-12-30(60)61)53-37(67)27-6-4-14-56(27)39(69)21(41)17-57/h16,18-19,21-27,31,57H,3-15,17,41H2,1-2H3,(H2,42,58)(H2,43,59)(H2,44,62)(H,47,49)(H,50,68)(H,51,63)(H,52,66)(H,53,67)(H,54,64)(H,55,65)(H,60,61)(H4,45,46,48)/t21-,22-,23-,24-,25-,26-,27-,31-/m0/s1

Standard InChI Key:  GPMRZQBDQVMUOW-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 979.07

Molecular Weight (Monoisotopic): 978.4995

AlogP: -7.03

#Rotatable Bonds: 31

Polar Surface Area: 498.31

Molecular Species: ZWITTERION

HBA: 15

HBD: 16

#RO5 Violations: 3

HBA (Lipinski): 29

HBD (Lipinski): 21

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.90

CX Basic pKa: 13.13

CX LogP: -11.04

CX LogD: -11.47

Aromatic Rings: 1

Heavy Atoms: 69

QED Weighted: 0.02

Np Likeness Score: 0.01

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]

Source

Source(1):

• Scientific Literature