ID: ALA1255726

Max Phase: Preclinical

Molecular Formula: C11H15N7S2

Molecular Weight: 309.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1nncc(-c2cnnc(SCCN(C)C)n2)n1

Standard InChI:  InChI=1S/C11H15N7S2/c1-18(2)4-5-20-11-15-9(7-13-17-11)8-6-12-16-10(14-8)19-3/h6-7H,4-5H2,1-3H3

Standard InChI Key:  HPEQLKYNAOZJDS-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: 309.42

Molecular Weight (Monoisotopic): 309.0830

AlogP: 1.10

#Rotatable Bonds: 6

Polar Surface Area: 80.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.17

CX LogP: 0.96

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.80

References

1. Ban K, Duffy S, Khakham Y, Avery VM, Hughes A, Montagnat O, Katneni K, Ryan E, Baell JB..  (2010)  3-alkylthio-1,2,4-triazine dimers with potent antimalarial activity.,  20  (20): [PMID:20822904] [10.1016/j.bmcl.2010.08.065]

2. Xue L, Shi DH, Harjani JR, Huang F, Beveridge JG, Dingjan T, Ban K, Diab S, Duffy S, Lucantoni L, Fletcher S, Chiu FCK, Blundell S, Ellis K, Ralph SA, Wirjanata G, Teguh S, Noviyanti R, Chavchich M, Creek D, Price RN, Marfurt J, Charman SA, Cuellar ME, Strasser JM, Dahlin JL, Walters MA, Edstein MD, Avery VM, Baell JB..  (2019)  3,3'-Disubstituted 5,5'-Bi(1,2,4-triazine) Derivatives with Potent in Vitro and in Vivo Antimalarial Activity.,  62  (5): [PMID:30715882] [10.1021/acs.jmedchem.8b01799]

3. Priebbenow DL, Mathiew M, Shi DH, Harjani JR, Beveridge JG, Chavchich M, Edstein MD, Duffy S, Avery VM, Jacobs RT, Brand S, Shackleford DM, Wang W, Zhong L, Lee G, Tay E, Barker H, Crighton E, White KL, Charman SA, De Paoli A, Creek DJ, Baell JB..  (2021)  Discovery of Potent and Fast-Acting Antimalarial Bis-1,2,4-triazines.,  64  (7.0): [PMID:33759519] [10.1021/acs.jmedchem.1c00044]

Source

Source(1):

• Scientific Literature