ID: ALA227041

Max Phase: Preclinical

Molecular Formula: C38H67N9O11

Molecular Weight: 826.01

Molecule Type: Protein

Representations

Synonyms (1): Apglldlk
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)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/C38H67N9O11/c1-20(2)15-25(42-30(48)19-41-36(55)29-12-10-14-47(29)37(56)23(7)40)32(51)44-27(17-22(5)6)34(53)46-28(18-31(49)50)35(54)45-26(16-21(3)4)33(52)43-24(38(57)58)11-8-9-13-39/h20-29H,8-19,39-40H2,1-7H3,(H,41,55)(H,42,48)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,49,50)(H,57,58)/t23-,24+,25+,26+,27+,28+,29+/m1/s1

Standard InChI Key:  GXZVAQQZXDTIIU-KVARLTFLSA-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: 826.01

Molecular Weight (Monoisotopic): 825.4960

AlogP: -1.31

#Rotatable Bonds: 26

Polar Surface Area: 321.55

Molecular Species: ZWITTERION

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 13.95

CX LogP: -6.17

CX LogD: -6.24

Aromatic Rings: 0

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: -0.06

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