ID: ALA4860176

Max Phase: Preclinical

Molecular Formula: C16H10Br2N6S2

Molecular Weight: 510.24

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1cccc(-c2nnc(SSc3nnc(-c4cccc(Br)c4)[nH]3)[nH]2)c1

Standard InChI:  InChI=1S/C16H10Br2N6S2/c17-11-5-1-3-9(7-11)13-19-15(23-21-13)25-26-16-20-14(22-24-16)10-4-2-6-12(18)8-10/h1-8H,(H,19,21,23)(H,20,22,24)

Standard InChI Key:  MCFBGGUNGFMTMJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 510.24

Molecular Weight (Monoisotopic): 507.8775

AlogP: 5.58

#Rotatable Bonds: 5

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.21

CX Basic pKa: 1.62

CX LogP: 5.37

CX LogD: 4.96

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -0.78

References

1. Zhou W, Xu C, Dong G, Qiao H, Yang J, Liu H, Ding L, Sun K, Zhao W..  (2021)  Development of phenyltriazole thiol-based derivatives as highly potent inhibitors of DCN1-UBC12 interaction.,  217  [PMID:33756127] [10.1016/j.ejmech.2021.113326]

Source

Source(1):

• Scientific Literature