ID: ALA238310

Max Phase: Preclinical

Molecular Formula: C42H58N8O10

Molecular Weight: 834.97

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](C)N)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/C42H58N8O10/c1-21(2)33(48-40(57)34(22(3)4)47-36(53)23(5)43)39(56)46-31(18-25-13-15-27(52)16-14-25)41(58)50-17-9-12-32(50)38(55)45-30(37(54)49-35(24(6)51)42(59)60)19-26-20-44-29-11-8-7-10-28(26)29/h7-8,10-11,13-16,20-24,30-35,44,51-52H,9,12,17-19,43H2,1-6H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,59,60)/t23-,24+,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  JZZWLFSCHMSJQR-XXWLAZNXSA-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: 834.97

Molecular Weight (Monoisotopic): 834.4276

AlogP: 0.20

#Rotatable Bonds: 19

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: 8.07

CX LogP: -1.54

CX LogD: -1.61

Aromatic Rings: 3

Heavy Atoms: 60

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