ID: ALA3234458

Max Phase: Preclinical

Molecular Formula: C48H65N9O9S3

Molecular Weight: 1008.30

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](C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C48H65N9O9S3/c1-8-56(9-2)33-15-18-37-41(26-33)66-42-27-34(57(10-3)11-4)16-19-38(42)45(37)39-20-17-36(29-43(39)69(63,64)65)68(61,62)50-23-13-12-14-40(53-44(58)28-35-30-67-48(49)55(35)7)47(60)51-31(5)46(59)52-32-21-24-54(6)25-22-32/h15-20,26-27,29-32,40,49-50H,8-14,21-25,28H2,1-7H3,(H3-,51,52,53,58,59,60,63,64,65)/t31-,40-/m0/s1

Standard InChI Key:  JGZCVJGERBCVAW-UDAPDHLFSA-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: 1008.30

Molecular Weight (Monoisotopic): 1007.4067

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