ID: ALA4872216

Max Phase: Preclinical

Molecular Formula: C29H31ClN6O2

Molecular Weight: 531.06

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C

Standard InChI:  InChI=1S/C29H31ClN6O2/c1-4-8-27(37)34-24-14-26(38-3)25(13-18(24)2)36-12-7-9-19(17-36)33-29-32-16-22(30)28(35-29)21-15-31-23-11-6-5-10-20(21)23/h4-6,8,10-11,13-16,19,31H,7,9,12,17H2,1-3H3,(H,34,37)(H,32,33,35)/b8-4+/t19-/m1/s1

Standard InChI Key:  ONZGVILAYLHELC-RRGNZLCHSA-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: 531.06

Molecular Weight (Monoisotopic): 530.2197

AlogP: 6.19

#Rotatable Bonds: 7

Polar Surface Area: 95.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.10

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.16

References

1. Jiang B, Jiang J, Kaltheuner IH, Iniguez AB, Anand K, Ferguson FM, Ficarro SB, Seong BKA, Greifenberg AK, Dust S, Kwiatkowski NP, Marto JA, Stegmaier K, Zhang T, Geyer M, Gray NS..  (2021)  Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma.,  221  [PMID:33945934] [10.1016/j.ejmech.2021.113481]

Source

Source(1):

• Scientific Literature