ID: ALA3234459

Max Phase: Preclinical

Molecular Formula: C55H72N9O9S2+

Molecular Weight: 1067.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(C)=O)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/C55H71N9O9S2/c1-8-63(9-2)41-20-23-45-50(32-41)73-51-33-42(64(10-3)11-4)21-24-46(51)53(45)47-25-22-44(34-52(47)75(70,71)72)74(68,69)56-28-16-15-19-48(57-38(5)65)54(66)59-49(55(67)58-40-26-29-60(6)30-27-40)31-43-36-62(37-61(43)7)35-39-17-13-12-14-18-39/h12-14,17-18,20-25,32-34,36-37,40,48-49,56H,8-11,15-16,19,26-31,35H2,1-7H3,(H2-2,57,58,59,65,66,67,70,71,72)/p+1/t48-,49-/m0/s1

Standard InChI Key:  WOVMVLSCFRLYJY-GTMCEHENSA-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: 1067.37

Molecular Weight (Monoisotopic): 1066.4889

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