ID: ALA5085334

Max Phase: Preclinical

Molecular Formula: C23H21BrN2O2S

Molecular Weight: 469.40

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(C2c3cc(C)ccc3NC(=O)CN2C(=O)c2ccc(Br)s2)c1

Standard InChI:  InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)

Standard InChI Key:  NIPTUMFVYBXSMZ-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: 469.40

Molecular Weight (Monoisotopic): 468.0507

AlogP: 5.62

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.20

References

1. Shen Y, Li F, Szewczyk MM, Halabelian L, Chau I, Eram MS, Dela Seña C, Park KS, Meng F, Chen H, Zeng H, Dong A, Wu H, Trush VV, McLeod D, Zepeda-Velázquez CA, Campbell RM, Mader MM, Watson BM, Schapira M, Arrowsmith CH, Al-Awar R, Barsyte-Lovejoy D, Kaniskan HÜ, Brown PJ, Vedadi M, Jin J..  (2021)  A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.,  64  (7.0): [PMID:33591753] [10.1021/acs.jmedchem.0c02160]

Source

Source(1):

• Scientific Literature