ID: ALA3357685

Max Phase: Phase

Molecular Formula: C24H30Cl2N6O2S

Molecular Weight: 537.52

Molecule Type: Small molecule

Representations

Synonyms (6): Pclx 001 | Pclx-001 | CCI-002 | DDD 86481 | DDD-86481 | DDD86481
Synonyms from Alternative Forms(6):

Canonical SMILES:  Cc1c(NS(=O)(=O)c2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(CC(C)C)nn1C

Standard InChI:  InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3

Standard InChI Key:  WKTSLVQYGBHNRV-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 537.52

Molecular Weight (Monoisotopic): 536.1528

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 92.15

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.55

CX Basic pKa: 8.79

CX LogP: 3.40

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.49

References

1. Brand S, Norcross NR, Thompson S, Harrison JR, Smith VC, Robinson DA, Torrie LS, McElroy SP, Hallyburton I, Norval S, Scullion P, Stojanovski L, Simeons FR, van Aalten D, Frearson JA, Brenk R, Fairlamb AH, Ferguson MA, Wyatt PG, Gilbert IH, Read KD..  (2014)  Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.,  57  (23): [PMID:25412409] [10.1021/jm500809c]

2.  (2015)  N-myristoyl transferase inhibitors, 

3. Buuh ZY, Lyu Z, Wang RE..  (2018)  Interrogating the Roles of Post-Translational Modifications of Non-Histone Proteins.,  61  (8): [PMID:28505447] [10.1021/acs.jmedchem.6b01817]

4. Liu N, Tu J, Dong G, Wang Y, Sheng C..  (2018)  Emerging New Targets for the Treatment of Resistant Fungal Infections.,  61  (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413]

5. Unpublished dataset, 

Source

Source(3):

• Scientific Literature
• Clinical Candidates
• BindingDB Database