ID: ALA414957

Max Phase: Preclinical

Molecular Formula: C38H68N12O11

Molecular Weight: 869.03

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](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/C38H68N12O11/c1-20(2)16-25(46-29(51)19-44-35(58)28-12-9-15-50(28)36(59)23(40)10-8-14-43-38(41)42)32(55)45-22(5)31(54)48-27(18-30(52)53)34(57)49-26(17-21(3)4)33(56)47-24(37(60)61)11-6-7-13-39/h20-28H,6-19,39-40H2,1-5H3,(H,44,58)(H,45,55)(H,46,51)(H,47,56)(H,48,54)(H,49,57)(H,52,53)(H,60,61)(H4,41,42,43)/t22-,23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  KQCFJSJNNXCEBA-RMIXPHLWSA-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: 869.03

Molecular Weight (Monoisotopic): 868.5131

AlogP: -3.09

#Rotatable Bonds: 28

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: 3.68

CX Basic pKa: 11.53

CX LogP: -7.76

CX LogD: -8.23

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.06

References

1. Leprince J, Gandolfo P, Thoumas JL, Patte C, Fauchère JL, Vaudry H, Tonon MC..  (1998)  Structure-activity relationships of a series of analogues of the octadecaneuropeptide ODN on calcium mobilization in rat astrocytes.,  41  (23): [PMID:9804683] [10.1021/jm980275d]

2. 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