ID: ALA2113144

Max Phase: Preclinical

Molecular Formula: C33H37ClN4O2

Molecular Weight: 557.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cccc3c2CCCC3)CC1)[C@H]1Cc2ccccc2CN1

Standard InChI:  InChI=1S/C33H37ClN4O2/c34-27-14-12-23(13-15-27)20-30(36-32(39)29-21-25-7-1-2-8-26(25)22-35-29)33(40)38-18-16-37(17-19-38)31-11-5-9-24-6-3-4-10-28(24)31/h1-2,5,7-9,11-15,29-30,35H,3-4,6,10,16-22H2,(H,36,39)/t29-,30-/m1/s1

Standard InChI Key:  AGARXGRVNIJDFP-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: 557.14

Molecular Weight (Monoisotopic): 556.2605

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.35

CX Basic pKa: 7.28

CX LogP: 5.82

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.47

Np Likeness Score: -0.66

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