ID: ALA5088745

Max Phase: Preclinical

Molecular Formula: C19H19N3OS

Molecular Weight: 337.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccnc1C(NC(=O)c1nc2cccc(C)c2s1)C1CC1

Standard InChI:  InChI=1S/C19H19N3OS/c1-11-6-4-10-20-15(11)16(13-8-9-13)22-18(23)19-21-14-7-3-5-12(2)17(14)24-19/h3-7,10,13,16H,8-9H2,1-2H3,(H,22,23)

Standard InChI Key:  HBDQDLNCNRWPQC-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: 337.45

Molecular Weight (Monoisotopic): 337.1249

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 4.57

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.28

References

1. Lampe JW, Alford JS, Boriak-Sjodin PA, Brach D, Cosmopoulos K, Duncan KW, Eckley ST, Foley MA, Harvey DM, Motwani V, Munchhof MJ, Raimondi A, Riera TV, Tang C, Thomenius MJ, Totman J, Farrow NA..  (2021)  Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.,  12  (10.0): [PMID:34671445] [10.1021/acsmedchemlett.1c00272]

Source

Source(1):

• Scientific Literature