ID: ALA3234457

Max Phase: Preclinical

Molecular Formula: C56H70N11O10S3+

Molecular Weight: 1153.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C56H69N11O10S3/c1-8-66(9-2)38-20-23-43-48(28-38)77-49-29-39(67(10-3)11-4)21-24-44(49)52(43)45-25-22-42(31-50(45)80(74,75)76)79(72,73)59-26-16-15-19-46(61-51(68)30-41-34-78-56(58)64(41)7)54(70)62-47(55(71)60-36(5)53(57)69)27-40-33-65(35-63(40)6)32-37-17-13-12-14-18-37/h12-14,17-18,20-25,28-29,31,33-36,46-47,58-59H,8-11,15-16,19,26-27,30,32H2,1-7H3,(H4-2,57,60,61,62,68,69,70,71,74,75,76)/p+1/t36-,46-,47-/m0/s1

Standard InChI Key:  IMFTXRURRZOOOT-GKBSYGSLSA-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: 1153.44

Molecular Weight (Monoisotopic): 1152.4464

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