ID: ALA227361

Max Phase: Preclinical

Molecular Formula: C30H55N7O9

Molecular Weight: 657.81

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN)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/C30H55N7O9/c1-16(2)11-20(33-24(38)15-32)26(41)35-22(13-18(5)6)28(43)37-23(14-25(39)40)29(44)36-21(12-17(3)4)27(42)34-19(30(45)46)9-7-8-10-31/h16-23H,7-15,31-32H2,1-6H3,(H,33,38)(H,34,42)(H,35,41)(H,36,44)(H,37,43)(H,39,40)(H,45,46)/t19-,20-,21-,22-,23-/m0/s1

Standard InChI Key:  UNECOKLPXZTPOD-VUBDRERZSA-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: 657.81

Molecular Weight (Monoisotopic): 657.4061

AlogP: -0.80

#Rotatable Bonds: 23

Polar Surface Area: 272.14

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 10.20

CX LogP: -5.36

CX LogD: -5.48

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 0.26

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