ID: ALA3350784

Max Phase: Preclinical

Molecular Formula: C70H97N13O10S3

Molecular Weight: 1376.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)[nH]4)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)cn4)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C70H97N13O10S3/c1-6-82(7-2)54-28-31-57-62(43-54)93-63-44-55(83(8-3)9-4)29-32-58(63)66(57)59-33-30-56(45-64(59)96(90,91)92)95(88,89)75-38-23-17-15-13-11-10-12-14-16-22-36-72-70(87)73-37-24-21-27-60(78-65(84)42-53-48-94-69(71)77-53)67(85)79-61(68(86)76-51-34-39-80(5)40-35-51)41-52-47-81(49-74-52)46-50-25-19-18-20-26-50/h18-20,25-26,28-33,43-45,47-49,51,60-61,75H,6-17,21-24,27,34-42,46H2,1-5H3,(H7-,71,72,73,76,77,78,79,84,85,86,87,90,91,92)/t60-,61-/m0/s1

Standard InChI Key:  MZSXCOUMVALANT-OBXNHJGZSA-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: 1376.83

Molecular Weight (Monoisotopic): 1375.6643

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