ID: ALA388795

Max Phase: Preclinical

Molecular Formula: C42H76N12O11

Molecular Weight: 925.14

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C42H76N12O11/c1-22(2)18-28(50-34(57)25(7)48-39(62)32-14-11-17-54(32)40(63)26(44)12-10-16-47-42(45)46)36(59)51-30(20-24(5)6)37(60)53-31(21-33(55)56)38(61)52-29(19-23(3)4)35(58)49-27(41(64)65)13-8-9-15-43/h22-32H,8-21,43-44H2,1-7H3,(H,48,62)(H,49,58)(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,55,56)(H,64,65)(H4,45,46,47)/t25-,26-,27-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  BJXCTJLBNRVYDL-ALERXTORSA-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: 925.14

Molecular Weight (Monoisotopic): 924.5757

AlogP: -1.68

#Rotatable Bonds: 30

Polar Surface Area: 383.45

Molecular Species: ZWITTERION

HBA: 12

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 11.55

CX LogP: -5.94

CX LogD: -6.41

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.02

Np Likeness Score: 0.13

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