ID: ALA3818991

Max Phase: Preclinical

Molecular Formula: C30H46N8O4S

Molecular Weight: 614.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c3)cc12

Standard InChI:  InChI=1S/C30H46N8O4S/c1-20(2)16-24-22-19-38(30(43-15-7-14-39)27(22)29(42)37(3)36-24)18-21-10-13-34-26(17-21)33-11-5-4-6-12-35-28(41)23(31)8-9-25(32)40/h10,13,17,19-20,23,39H,4-9,11-12,14-16,18,31H2,1-3H3,(H2,32,40)(H,33,34)(H,35,41)/t23-/m0/s1

Standard InChI Key:  CPRQBHKSSZWVHI-QHCPKHFHSA-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: 614.82

Molecular Weight (Monoisotopic): 614.3363

AlogP: 2.14

#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: 0.88

CX LogD: -0.15

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: -0.53

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