ID: ALA3350782

Max Phase: Preclinical

Molecular Formula: C72H102N13O10S3+

Molecular Weight: 1405.89

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)cn4)C(=O)NC4CC[N+](C)(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C72H101N13O10S3/c1-8-83(9-2)55-30-33-59-64(44-55)95-65-45-56(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)77-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(79-67(86)46-57-50-96-71(73)81(57)5)69(87)80-63(70(88)78-53-36-41-85(6,7)42-37-53)43-54-49-82(51-76-54)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,77H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,78,79,80,86,87,88,89,92,93,94)/p+1/t62-,63-/m0/s1

Standard InChI Key:  WBBOIFYOAYRKBH-NTGUUYCISA-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: 1405.89

Molecular Weight (Monoisotopic): 1404.7029

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