ID: ALA3818980

Max Phase: Preclinical

Molecular Formula: C24H27ClN4O2S

Molecular Weight: 471.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(Cl)c4ccccc34)cc12

Standard InChI:  InChI=1S/C24H27ClN4O2S/c1-15(2)11-20-19-14-29(13-16-12-26-22(25)18-8-5-4-7-17(16)18)24(32-10-6-9-30)21(19)23(31)28(3)27-20/h4-5,7-8,12,14-15,30H,6,9-11,13H2,1-3H3

Standard InChI Key:  AXELJWKZHYBLIR-UHFFFAOYSA-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: 471.03

Molecular Weight (Monoisotopic): 470.1543

AlogP: 4.66

#Rotatable Bonds: 8

Polar Surface Area: 72.94

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -0.69

References

1. Nair RN, Mishra JK, Li F, Tortosa M, Yang C, Doherty JR, Cameron M, Cleveland JL, Roush WR, Bannister TD..  (2016)  Exploiting the co-reliance of tumours upon transport of amino acids and lactate: Gln and Tyr conjugates of MCT1 inhibitors.,  7  (5): [PMID:27347360] [10.1039/c5md00579e]

Source

Source(1):

• Scientific Literature