ID: ALA227039

Max Phase: Preclinical

Molecular Formula: C29H51N9O9

Molecular Weight: 669.78

Molecule Type: Protein

Representations

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](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C29H51N9O9/c1-15(2)11-18(24(42)36-19(12-16(3)4)25(43)37-20(28(46)47)13-23(40)41)35-22(39)14-34-26(44)21-8-6-10-38(21)27(45)17(30)7-5-9-33-29(31)32/h15-21H,5-14,30H2,1-4H3,(H,34,44)(H,35,39)(H,36,42)(H,37,43)(H,40,41)(H,46,47)(H4,31,32,33)/t17-,18-,19-,20-,21-/m0/s1

Standard InChI Key:  JFUHNOHCWLGCSX-SXYSDOLCSA-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: 669.78

Molecular Weight (Monoisotopic): 669.3810

AlogP: -2.21

#Rotatable Bonds: 20

Polar Surface Area: 299.23

Molecular Species: ZWITTERION

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.53

CX Basic pKa: 11.70

CX LogP: -6.43

CX LogD: -6.53

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: -0.03

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