RPGLLALK

ID: ALA388796

Chembl Id: CHEMBL388796

PubChem CID: 16733038

Max Phase: Preclinical

Molecular Formula: C40H74N12O9

Molecular Weight: 867.11

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C40H74N12O9/c1-22(2)18-28(48-32(53)21-46-37(58)31-14-11-17-52(31)38(59)26(42)12-10-16-45-40(43)44)35(56)51-29(19-23(3)4)34(55)47-25(7)33(54)50-30(20-24(5)6)36(57)49-27(39(60)61)13-8-9-15-41/h22-31H,8-21,41-42H2,1-7H3,(H,46,58)(H,47,55)(H,48,53)(H,49,57)(H,50,54)(H,51,56)(H,60,61)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  VGDPWMHECVGJAE-XIJWKTHWSA-N

Alternative Forms

1. Parent:

   

   ALA388796

   H-Arg-Pro-Gly-Leu-Leu-Ala-Leu-Lys-OH

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

Calculated Properties

Molecular Weight: 867.11

Molecular Weight (Monoisotopic): 866.5702

AlogP: -1.52

#Rotatable Bonds: 28

Polar Surface Area: 346.15

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: 11.61

CX LogP: -3.69

CX LogD: -6.68

Aromatic Rings: ┄

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.00

References

1. Rego JL, Leprince J, Luu-The V, Pelletier G, Tonon MC, Vaudry H..  (2007)  Structure-activity relationships of a series of analogs of the endozepine octadecaneuropeptide (ODN(11)(-)(18)) on neurosteroid biosynthesis by hypothalamic explants.,  50  (13): [PMID:17550241] [10.1021/jm0610548]

Source

Source(1):

• Scientific Literature