ID: ALA241983

Max Phase: Preclinical

Molecular Formula: C39H60N8O9

Molecular Weight: 784.96

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](C)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)C(C)C

Standard InChI:  InChI=1S/C39H60N8O9/c1-19(2)16-26(40)33(49)44-31(21(5)6)37(53)45-30(20(3)4)36(52)42-22(7)38(54)47-15-11-14-29(47)35(51)43-28(34(50)46-32(23(8)48)39(55)56)17-24-18-41-27-13-10-9-12-25(24)27/h9-10,12-13,18-23,26,28-32,41,48H,11,14-17,40H2,1-8H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,46,50)(H,55,56)/t22-,23+,26-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  AHEGGNDTVLEUNO-YIHGEGNXSA-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: 784.96

Molecular Weight (Monoisotopic): 784.4483

AlogP: 0.30

#Rotatable Bonds: 19

Polar Surface Area: 265.15

Molecular Species: ACID

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 8.13

CX LogP: -1.64

CX LogD: -1.70

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: -0.09

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