ID: ALA3818777

Max Phase: Preclinical

Molecular Formula: C34H48N8O4S

Molecular Weight: 664.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12

Standard InChI:  InChI=1S/C34H48N8O4S/c1-22(2)18-28-26-21-42(34(47-17-9-16-43)30(26)33(46)41(3)40-28)20-23-19-39-31(25-11-6-5-10-24(23)25)37-14-7-4-8-15-38-32(45)27(35)12-13-29(36)44/h5-6,10-11,19,21-22,27,43H,4,7-9,12-18,20,35H2,1-3H3,(H2,36,44)(H,37,39)(H,38,45)/t27-/m0/s1

Standard InChI Key:  ONZMDLHROVHQSG-MHZLTWQESA-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: 664.88

Molecular Weight (Monoisotopic): 664.3519

AlogP: 3.30

#Rotatable Bonds: 19

Polar Surface Area: 183.18

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 8.23

CX LogP: 1.87

CX LogD: 0.86

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.56

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