ID: ALA4294655

Max Phase: Preclinical

Molecular Formula: C10H6ClF3N4OS

Molecular Weight: 322.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccnc(Cl)c1)Nc1cc(C(F)(F)F)ns1

Standard InChI:  InChI=1S/C10H6ClF3N4OS/c11-7-3-5(1-2-15-7)16-9(19)17-8-4-6(18-20-8)10(12,13)14/h1-4H,(H2,15,16,17,19)

Standard InChI Key:  LVCYAIAYDMGPLK-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: 322.70

Molecular Weight (Monoisotopic): 321.9903

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.27

CX Basic pKa: 1.58

CX LogP: 3.12

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -2.14

References

1. Papillon JPN, Nakajima K, Adair CD, Hempel J, Jouk AO, Karki RG, Mathieu S, Möbitz H, Ntaganda R, Smith T, Visser M, Hill SE, Hurtado FK, Chenail G, Bhang HC, Bric A, Xiang K, Bushold G, Gilbert T, Vattay A, Dooley J, Costa EA, Park I, Li A, Farley D, Lounkine E, Yue QK, Xie X, Zhu X, Kulathila R, King D, Hu T, Vulic K, Cantwell J, Luu C, Jagani Z..  (2018)  Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.,  61  (22): [PMID:30339381] [10.1021/acs.jmedchem.8b01318]

Source

Source(1):

• Scientific Literature