ID: ALA2113149

Max Phase: Preclinical

Molecular Formula: C35H42ClN5O2

Molecular Weight: 600.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1

Standard InChI:  InChI=1S/C35H42ClN5O2/c1-39(2)29-15-12-25-8-5-9-33(30(25)22-29)40-16-18-41(19-17-40)35(43)32(20-24-10-13-28(36)14-11-24)38-34(42)31-21-26-6-3-4-7-27(26)23-37-31/h3-11,13-14,29,31-32,37H,12,15-23H2,1-2H3,(H,38,42)/t29?,31-,32-/m1/s1

Standard InChI Key:  BOSMDIPMRDHNDU-HMDBZMABSA-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: 600.21

Molecular Weight (Monoisotopic): 599.3027

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 67.92

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: 9.65

CX LogP: 5.14

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.43

Np Likeness Score: -0.60

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