ID: ALA2113133

Max Phase: Preclinical

Molecular Formula: C34H38ClN5O3

Molecular Weight: 600.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c21

Standard InChI:  InChI=1S/C34H38ClN5O3/c1-23(41)40-15-5-9-25-8-4-10-31(32(25)40)38-16-18-39(19-17-38)34(43)30(20-24-11-13-28(35)14-12-24)37-33(42)29-21-26-6-2-3-7-27(26)22-36-29/h2-4,6-8,10-14,29-30,36H,5,9,15-22H2,1H3,(H,37,42)/t29-,30-/m1/s1

Standard InChI Key:  SKPNANPTKQORRY-LOYHVIPDSA-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: 600.16

Molecular Weight (Monoisotopic): 599.2663

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa: 7.28

CX LogP: 3.95

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.45

Np Likeness Score: -0.71

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