ID: ALA3234448

Max Phase: Preclinical

Molecular Formula: C73H105N13O10S3+2

Molecular Weight: 1420.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CC[N+](C)(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C73H103N13O10S3/c1-9-84(10-2)55-31-34-60-65(45-55)96-66-46-56(85(11-3)12-4)32-35-61(66)69(60)62-36-33-59(48-67(62)99(93,94)95)98(91,92)77-41-26-20-18-16-14-13-15-17-19-25-39-75-73(90)76-40-27-24-30-63(79-68(87)47-58-51-97-72(74)82(58)6)70(88)80-64(71(89)78-54-37-42-86(7,8)43-38-54)44-57-50-83(52-81(57)5)49-53-28-22-21-23-29-53/h21-23,28-29,31-36,45-46,48,50-52,54,63-64,74,77H,9-20,24-27,30,37-44,47,49H2,1-8H3,(H3-3,75,76,78,79,80,87,88,89,90,93,94,95)/p+2/t63-,64-/m0/s1

Standard InChI Key:  BIQZUGYXWKVLQS-VKOZLBNWSA-P

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: 1420.92

Molecular Weight (Monoisotopic): 1419.7259

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