ID: ALA277506

Max Phase: Preclinical

Molecular Formula: C43H62N8O10

Molecular Weight: 851.01

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C43H62N8O10/c1-21(2)17-30(44)38(55)49-35(23(5)6)42(59)50-34(22(3)4)41(58)48-32(18-26-13-15-28(53)16-14-26)39(56)46-24(7)37(54)47-33(40(57)51-36(25(8)52)43(60)61)19-27-20-45-31-12-10-9-11-29(27)31/h9-16,20-25,30,32-36,45,52-53H,17-19,44H2,1-8H3,(H,46,56)(H,47,54)(H,48,58)(H,49,55)(H,50,59)(H,51,57)(H,60,61)/t24-,25+,30-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  DIFAXGBTOGVZDQ-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: 851.01

Molecular Weight (Monoisotopic): 850.4589

AlogP: 0.74

#Rotatable Bonds: 22

Polar Surface Area: 294.17

Molecular Species: ACID

HBA: 10

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.83

CX Basic pKa: 8.11

CX LogP: -0.56

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.07

Np Likeness Score: 0.18

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