ID: ALA245000

Max Phase: Preclinical

Molecular Formula: C45H64N8O10

Molecular Weight: 877.05

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)[C@@H](C)O)C(C)C)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C45H64N8O10/c1-23(2)19-34(45(62)63)50-42(59)37(24(3)4)52-43(60)38(25(5)6)51-39(56)32(20-27-14-16-29(55)17-15-27)48-40(57)35-13-10-18-53(35)44(61)33(49-41(58)36(46)26(7)54)21-28-22-47-31-12-9-8-11-30(28)31/h8-9,11-12,14-17,22-26,32-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,57)(H,49,58)(H,50,59)(H,51,56)(H,52,60)(H,62,63)/t26-,32-,33-,34-,35-,36-,37-,38-/m1/s1

Standard InChI Key:  VDSZPHRCVCKNGA-IWMGITFUSA-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: 877.05

Molecular Weight (Monoisotopic): 876.4745

AlogP: 1.22

#Rotatable Bonds: 21

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: 3.93

CX Basic pKa: 7.62

CX LogP: -0.28

CX LogD: -0.47

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: 0.03

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