ID: ALA3818311

Max Phase: Preclinical

Molecular Formula: C29H40N6O2S

Molecular Weight: 536.75

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H40N6O2S/c1-20(2)16-25-24-19-35(29(38-15-9-14-36)26(24)28(37)34(3)33-25)18-21-17-32-27(31-13-8-4-7-12-30)23-11-6-5-10-22(21)23/h5-6,10-11,17,19-20,36H,4,7-9,12-16,18,30H2,1-3H3,(H,31,32)

Standard InChI Key:  UKBMJQCYJYSUFI-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: 536.75

Molecular Weight (Monoisotopic): 536.2933

AlogP: 4.55

#Rotatable Bonds: 14

Polar Surface Area: 110.99

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 3.57

CX LogD: 0.84

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.63

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]

2. Wang Y, Qin L, Chen W, Chen Q, Sun J, Wang G..  (2021)  Novel strategies to improve tumour therapy by targeting the proteins MCT1, MCT4 and LAT1.,  226  [PMID:34517305] [10.1016/j.ejmech.2021.113806]

Source

Source(1):

• Scientific Literature