ID: ALA5218732

Max Phase: Preclinical

Molecular Formula: C35H44N6O4S

Molecular Weight: 644.84

Representations

Canonical SMILES:  CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCNC(=O)[C@H](N)CCC(N)=O)c4ccccc34)cc12

Standard InChI:  InChI=1S/C35H44N6O4S/c1-23(2)20-30-28-22-41(35(46-19-9-18-42)32(28)34(45)40(3)39-30)21-25-14-13-24(26-11-6-7-12-27(25)26)10-5-4-8-17-38-33(44)29(36)15-16-31(37)43/h6-7,11-14,22-23,29,42H,4,8-9,15-21,36H2,1-3H3,(H2,37,43)(H,38,44)/t29-/m1/s1

Standard InChI Key:  QEZLOEPRFAXEHQ-GDLZYMKVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 644.84

Molecular Weight (Monoisotopic): 644.3145

AlogP: 3.45

#Rotatable Bonds: 15

Polar Surface Area: 158.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.23

CX LogP: 3.13

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.44

References

1. 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