ID: ALA445158

Max Phase: Preclinical

Molecular Formula: C36H57N7O9

Molecular Weight: 731.89

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)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C36H57N7O9/c1-18(2)16-25(37)31(46)41-29(20(5)6)34(49)42-28(19(3)4)33(48)40-26(17-23-11-13-24(44)14-12-23)35(50)43-15-9-10-27(43)32(47)38-21(7)30(45)39-22(8)36(51)52/h11-14,18-22,25-29,44H,9-10,15-17,37H2,1-8H3,(H,38,47)(H,39,45)(H,40,48)(H,41,46)(H,42,49)(H,51,52)/t21-,22-,25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  NBYZXJOPFNNTSO-QOJCPNLVSA-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: 731.89

Molecular Weight (Monoisotopic): 731.4218

AlogP: 0.16

#Rotatable Bonds: 18

Polar Surface Area: 249.36

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 8.11

CX LogP: -1.41

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.02

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