N-[1,3-Dimethyl-2-oxo-6-(3-propoxyphenoxy)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-3,4-dimethoxybenzene-1-sulfonamide

ID: ALA3775853

Chembl Id: CHEMBL3775853

PubChem CID: 118896778

Max Phase: Preclinical

Molecular Formula: C26H29N3O7S

Molecular Weight: 527.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1

Standard InChI:  InChI=1S/C26H29N3O7S/c1-6-12-35-17-8-7-9-18(13-17)36-24-16-22-21(28(2)26(30)29(22)3)15-20(24)27-37(31,32)19-10-11-23(33-4)25(14-19)34-5/h7-11,13-16,27H,6,12H2,1-5H3

Standard InChI Key:  DYNNLYLIKZTWRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775853

   ---

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

Calculated Properties

Molecular Weight: 527.60

Molecular Weight (Monoisotopic): 527.1726

AlogP: 4.28

#Rotatable Bonds: 10

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.99

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.16

References

1. Palmer WS, Poncet-Montange G, Liu G, Petrocchi A, Reyna N, Subramanian G, Theroff J, Yau A, Kost-Alimova M, Bardenhagen JP, Leo E, Shepard HE, Tieu TN, Shi X, Zhan Y, Zhao S, Barton MC, Draetta G, Toniatti C, Jones P, Geck Do M, Andersen JN..  (2016)  Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.,  59  (4): [PMID:26061247] [10.1021/acs.jmedchem.5b00405]

2. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

3. Tomaselli D, Mautone N, Mai A, Rotili D..  (2020)  Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs).,  207  [PMID:32871345] [10.1016/j.ejmech.2020.112750]

Source

Source(1):

• Scientific Literature