ID: ALA4786804

Max Phase: Preclinical

Molecular Formula: C20H19NO4

Molecular Weight: 337.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(C(Nc2ccccc2)c2ccccc2)oc(CO)cc1=O

Standard InChI:  InChI=1S/C20H19NO4/c1-24-19-17(23)12-16(13-22)25-20(19)18(14-8-4-2-5-9-14)21-15-10-6-3-7-11-15/h2-12,18,21-22H,13H2,1H3

Standard InChI Key:  QATCGJMVFKEMIF-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: 337.38

Molecular Weight (Monoisotopic): 337.1314

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 71.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.18

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.04

References

1. Karatas H,Akbarzadeh M,Adihou H,Hahne G,Pobbati AV,Yihui Ng E,Guéret SM,Sievers S,Pahl A,Metz M,Zinken S,Dötsch L,Nowak C,Thavam S,Friese A,Kang C,Hong W,Waldmann H.  (2020)  Discovery of Covalent Inhibitors Targeting the Transcriptional Enhanced Associate Domain Central Pocket.,  63  (20.0): [PMID:32907324] [10.1021/acs.jmedchem.0c01275]

Source

Source(1):

• Scientific Literature