ID: ALA4582587

Max Phase: Preclinical

Molecular Formula: C21H27Cl3F2N6O3S

Molecular Weight: 551.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cl.Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(Cl)cc4Cl)CCC(F)(F)CC3)CC2)nn1

Standard InChI:  InChI=1S/C21H26Cl2F2N6O3S.ClH/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(22)12-17(16)23;/h2-3,12-13H,4-11,14H2,1H3,(H,26,32);1H

Standard InChI Key:  VRTBBQAUFBOYLM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 551.45

Molecular Weight (Monoisotopic): 550.1132

AlogP: 2.81

#Rotatable Bonds: 6

Polar Surface Area: 100.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.39

CX Basic pKa: 5.81

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.82

References

1. Cioffi CL, Liu S, Wolf MA, Guzzo PR, Sadalapure K, Parthasarathy V, Loong DT, Maeng JH, Carulli E, Fang X, Karunakaran K, Matta L, Choo SH, Panduga S, Buckle RN, Davis RN, Sakwa SA, Gupta P, Sargent BJ, Moore NA, Luche MM, Carr GJ, Khmelnitsky YL, Ismail J, Chung M, Bai M, Leong WY, Sachdev N, Swaminathan S, Mhyre AJ..  (2016)  Synthesis and Biological Evaluation of N-((1-(4-(Sulfonyl)piperazin-1-yl)cycloalkyl)methyl)benzamide Inhibitors of Glycine Transporter-1.,  59  (18): [PMID:27559615] [10.1021/acs.jmedchem.6b00914]

Source

Source(1):

• Scientific Literature