ID: ALA395723

Max Phase: Preclinical

Molecular Formula: C43H60N8O10

Molecular Weight: 849.00

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C43H60N8O10/c1-22(2)18-30(44)38(55)46-24(5)37(54)49-35(23(3)4)41(58)48-33(19-26-13-15-28(53)16-14-26)42(59)51-17-9-12-34(51)40(57)47-32(39(56)50-36(25(6)52)43(60)61)20-27-21-45-31-11-8-7-10-29(27)31/h7-8,10-11,13-16,21-25,30,32-36,45,52-53H,9,12,17-20,44H2,1-6H3,(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H,60,61)/t24-,25+,30-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  HOZWDBPFSGBJBM-DTSDQQARSA-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: 849.00

Molecular Weight (Monoisotopic): 848.4432

AlogP: 0.59

#Rotatable Bonds: 20

Polar Surface Area: 285.38

Molecular Species: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 8.11

CX LogP: -1.17

CX LogD: -1.24

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: 0.04

References

1. Jung KY, Moon HD, Lee GE, Lim HH, Park CS, Kim YC..  (2007)  Structure-activity relationship studies of spinorphin as a potent and selective human P2X(3) receptor antagonist.,  50  (18): [PMID:17676725] [10.1021/jm070114m]

Source

Source(1):

• Scientific Literature