ID: ALA497746

Max Phase: Preclinical

Molecular Formula: C29H40ClFN4O2

Molecular Weight: 531.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C29H40ClFN4O2/c1-20(2)27(32-26(36)13-14-33(4)5)24-7-6-8-25(31)28(24)34-15-17-35(18-16-34)29(37)21(3)19-22-9-11-23(30)12-10-22/h6-12,20-21,27H,13-19H2,1-5H3,(H,32,36)/t21-,27+/m1/s1

Standard InChI Key:  ROSDSGGMKIYLIM-ZBLYBZFDSA-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: 531.12

Molecular Weight (Monoisotopic): 530.2824

AlogP: 4.77

#Rotatable Bonds: 10

Polar Surface Area: 55.89

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 5.10

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.32

References

1. Chen C, Tucci FC, Jiang W, Tran JA, Fleck BA, Hoare SR, Wen J, Chen T, Johns M, Markison S, Foster AC, Marinkovic D, Chen CW, Arellano M, Harman J, Saunders J, Bozigian H, Marks D..  (2008)  Pharmacological and pharmacokinetic characterization of 2-piperazine-alpha-isopropyl benzylamine derivatives as melanocortin-4 receptor antagonists.,  16  (10): [PMID:18417348] [10.1016/j.bmc.2008.03.072]

Source

Source(1):

• Scientific Literature