ID: ALA3234452

Max Phase: Preclinical

Molecular Formula: C72H92F9N13O16S3

Molecular Weight: 1321.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCNC(=O)NCCCC[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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C66H89N13O10S3.3C2HF3O2/c1-8-78(9-2)48-24-27-53-58(38-48)89-59-39-49(79(10-3)11-4)25-28-54(59)62(53)55-29-26-52(41-60(55)92(86,87)88)91(84,85)70-34-19-13-12-18-32-68-66(83)69-33-20-17-23-56(72-61(80)40-51-44-90-65(67)76(51)7)63(81)73-57(64(82)71-47-30-35-74(5)36-31-47)37-50-43-77(45-75(50)6)42-46-21-15-14-16-22-46;3*3-2(4,5)1(6)7/h14-16,21-22,24-29,38-39,41,43-45,47,56-57,67,70H,8-13,17-20,23,30-37,40,42H2,1-7H3,(H4-2,68,69,71,72,73,80,81,82,83,86,87,88);3*(H,6,7)/t56-,57-;;;/m0.../s1

Standard InChI Key:  ZTLIYGFATXKANY-NARBMPSYSA-N

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: 1321.73

Molecular Weight (Monoisotopic): 1320.6090

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