ID: ALA3819278

Max Phase: Preclinical

Molecular Formula: C25H38N6O2S

Molecular Weight: 486.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCN)c3)cc12

Standard InChI:  InChI=1S/C25H38N6O2S/c1-18(2)14-21-20-17-31(25(34-13-7-12-32)23(20)24(33)30(3)29-21)16-19-8-11-28-22(15-19)27-10-6-4-5-9-26/h8,11,15,17-18,32H,4-7,9-10,12-14,16,26H2,1-3H3,(H,27,28)

Standard InChI Key:  ZSONBXMJNQXXKS-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: 486.69

Molecular Weight (Monoisotopic): 486.2777

AlogP: 3.39

#Rotatable Bonds: 14

Polar Surface Area: 110.99

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 2.58

CX LogD: -0.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.60

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