ID: ALA395725

Max Phase: Preclinical

Molecular Formula: C37H59N7O10

Molecular Weight: 761.92

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)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C37H59N7O10/c1-18(2)16-25(38)32(48)41-29(20(5)6)35(51)42-28(19(3)4)34(50)40-26(17-23-11-13-24(46)14-12-23)36(52)44-15-9-10-27(44)33(49)39-21(7)31(47)43-30(22(8)45)37(53)54/h11-14,18-22,25-30,45-46H,9-10,15-17,38H2,1-8H3,(H,39,49)(H,40,50)(H,41,48)(H,42,51)(H,43,47)(H,53,54)/t21-,22+,25-,26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  QDPOSEZTEFRZKY-AXXRKQBWSA-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: 761.92

Molecular Weight (Monoisotopic): 761.4323

AlogP: -0.48

#Rotatable Bonds: 19

Polar Surface Area: 269.59

Molecular Species: ACID

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.56

CX Basic pKa: 8.11

CX LogP: -2.04

CX LogD: -2.11

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.09

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