ID: ALA227038

Max Phase: Preclinical

Molecular Formula: C35H62N8O10

Molecular Weight: 754.93

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C35H62N8O10/c1-19(2)14-24(39-28(44)18-38-30(47)22-11-9-13-37-22)31(48)41-26(16-21(5)6)33(50)43-27(17-29(45)46)34(51)42-25(15-20(3)4)32(49)40-23(35(52)53)10-7-8-12-36/h19-27,37H,7-18,36H2,1-6H3,(H,38,47)(H,39,44)(H,40,49)(H,41,48)(H,42,51)(H,43,50)(H,45,46)(H,52,53)/t22-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  GDWOWKAUHZNVKO-QCOJBMJGSA-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: 754.93

Molecular Weight (Monoisotopic): 754.4589

AlogP: -0.89

#Rotatable Bonds: 25

Polar Surface Area: 287.25

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 10.19

CX LogP: -5.63

CX LogD: -5.63

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: 0.11

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