ID: ALA2113139

Max Phase: Preclinical

Molecular Formula: C38H40ClN5O4S

Molecular Weight: 698.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)CC3)CC1)[C@H]1Cc2ccccc2CN1

Standard InChI:  InChI=1S/C38H40ClN5O4S/c39-31-15-13-27(14-16-31)23-35(41-37(45)34-24-29-7-4-5-8-30(29)25-40-34)38(46)43-21-19-42(20-22-43)36-12-6-9-28-17-18-44(26-33(28)36)49(47,48)32-10-2-1-3-11-32/h1-16,34-35,40H,17-26H2,(H,41,45)/t34-,35-/m1/s1

Standard InChI Key:  CHKKKMVWAASWKU-VSJLXWSYSA-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: 698.29

Molecular Weight (Monoisotopic): 697.2490

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 102.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.30

CX Basic pKa: 7.28

CX LogP: 5.18

CX LogD: 4.94

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.29

Np Likeness Score: -0.97

References

1. Fisher MJ, Backer RT, Husain S, Hsiung HM, Mullaney JT, O'Brian TP, Ornstein PL, Rothhaar RR, Zgombick JM, Briner K..  (2005)  Privileged structure-based ligands for melanocortin receptors-tetrahydroquinolines, indoles, and aminotetralines.,  15  (20): [PMID:16112861] [10.1016/j.bmcl.2005.07.035]

Source

Source(1):

• Scientific Literature