ID: ALA3817902

Max Phase: Preclinical

Molecular Formula: C25H28BrN3O2S

Molecular Weight: 514.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(Br)c4ccccc34)cc12

Standard InChI:  InChI=1S/C25H28BrN3O2S/c1-16(2)13-22-20-15-29(14-17-9-10-21(26)19-8-5-4-7-18(17)19)25(32-12-6-11-30)23(20)24(31)28(3)27-22/h4-5,7-10,15-16,30H,6,11-14H2,1-3H3

Standard InChI Key:  YCYDUTCGYOKSNL-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: 514.49

Molecular Weight (Monoisotopic): 513.1086

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 60.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -0.75

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