ID: ALA4646120

Max Phase: Preclinical

Molecular Formula: C26H30ClN3O4S

Molecular Weight: 516.06

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(Cl)cccc3s2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H30ClN3O4S/c1-32-20-10-15(11-21(33-2)25(20)34-3)26(31)28-16-12-17-6-4-7-18(13-16)30(17)14-23-29-24-19(27)8-5-9-22(24)35-23/h5,8-11,16-18H,4,6-7,12-14H2,1-3H3,(H,28,31)/t16-,17-,18+

Standard InChI Key:  MRQNGMOMCQMMDB-NNZMDNLPSA-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: 516.06

Molecular Weight (Monoisotopic): 515.1646

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 72.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.80

CX LogP: 4.11

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.20

References

1. Peddibhotla S, Hershberger PM, Jason Kirby R, Sugarman E, Maloney PR, Hampton Sessions E, Divlianska D, Morfa CJ, Terry D, Pinkerton AB, Smith LH, Malany S..  (2020)  Discovery of small molecule antagonists of chemokine receptor CXCR6 that arrest tumor growth in SK-HEP-1 mouse xenografts as a model of hepatocellular carcinoma.,  30  (4): [PMID:31882297] [10.1016/j.bmcl.2019.126899]

Source

Source(1):

• Scientific Literature