ID: ALA4534244

Max Phase: Preclinical

Molecular Formula: C23H23N5O3

Molecular Weight: 417.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3[nH]cnc23)c2cc[nH]c2c1=O

Standard InChI:  InChI=1S/C23H23N5O3/c1-2-3-6-28-13-18(16-4-5-24-21(16)23(28)30)17-11-15(12-19-20(17)26-14-25-19)22(29)27-7-9-31-10-8-27/h2,4-5,11-14,24H,1,3,6-10H2,(H,25,26)

Standard InChI Key:  RLNJZBANHSVNDS-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: 417.47

Molecular Weight (Monoisotopic): 417.1801

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 96.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.80

CX Basic pKa: 5.12

CX LogP: 1.37

CX LogD: 1.36

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.92

References

1. Wang S, Tsui V, Crawford TD, Audia JE, Burdick DJ, Beresini MH, Côté A, Cummings R, Duplessis M, Flynn EM, Hewitt MC, Huang HR, Jayaram H, Jiang Y, Joshi S, Murray J, Nasveschuk CG, Pardo E, Poy F, Romero FA, Tang Y, Taylor AM, Wang J, Xu Z, Zawadzke LE, Zhu X, Albrecht BK, Magnuson SR, Bellon S, Cochran AG..  (2018)  GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.,  61  (20): [PMID:30289257] [10.1021/acs.jmedchem.8b01225]

Source

Source(1):

• Scientific Literature