ID: ALA245222

Max Phase: Preclinical

Molecular Formula: C25H28N4O5

Molecular Weight: 464.52

Molecule Type: Protein

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C25H28N4O5/c26-19(12-15-7-9-17(30)10-8-15)24(32)29-11-3-6-22(29)23(31)28-21(25(33)34)13-16-14-27-20-5-2-1-4-18(16)20/h1-2,4-5,7-10,14,19,21-22,27,30H,3,6,11-13,26H2,(H,28,31)(H,33,34)/t19-,21-,22-/m0/s1

Standard InChI Key:  FRMFMFNMGQGMNB-BVSLBCMMSA-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: 464.52

Molecular Weight (Monoisotopic): 464.2060

AlogP: 1.55

#Rotatable Bonds: 8

Polar Surface Area: 148.75

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.02

CX Basic pKa: 7.72

CX LogP: -0.54

CX LogD: -0.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.10

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