ID: ALA3234456

Max Phase: Preclinical

Molecular Formula: C63H85N12O9S3+

Molecular Weight: 1250.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C63H84N12O9S3/c1-8-74(9-2)46-22-25-51-56(36-46)84-57-37-47(75(10-3)11-4)23-26-52(57)60(51)53-27-24-50(39-58(53)87(81,82)83)86(79,80)66-32-18-17-31-65-30-16-15-21-54(68-59(76)38-49-42-85-63(64)72(49)7)61(77)69-55(62(78)67-45-28-33-70(5)34-29-45)35-48-41-73(43-71(48)6)40-44-19-13-12-14-20-44/h12-14,19-20,22-27,36-37,39,41-43,45,54-55,64-66H,8-11,15-18,21,28-35,38,40H2,1-7H3,(H2-2,67,68,69,76,77,78,81,82,83)/p+1/t54-,55-/m0/s1

Standard InChI Key:  REXLKLUHUFLTNJ-XFSNFYKNSA-O

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1250.65

Molecular Weight (Monoisotopic): 1249.5719

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Margathe JF, Iturrioz X, Alvear-Perez R, Marsol C, Riché S, Chabane H, Tounsi N, Kuhry M, Heissler D, Hibert M, Llorens-Cortes C, Bonnet D..  (2014)  Structure-activity relationship studies toward the discovery of selective apelin receptor agonists.,  57  (7): [PMID:24625069] [10.1021/jm401789v]

Source

Source(1):

• Scientific Literature