ID: ALA5283559

Max Phase: Preclinical

Molecular Formula: C38H44ClN11O4S

Molecular Weight: 786.36

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1

Standard InChI: InChI=1S/C38H44ClN11O4S/c1-25-5-3-6-29(39)35(25)45-36(53)30-24-40-37(55-30)43-31-23-32(42-26(2)41-31)48-17-15-46(16-18-48)13-4-7-34(52)49-21-19-47(20-22-49)27-8-10-28(11-9-27)50-14-12-33(51)44-38(50)54/h3,5-6,8-11,23-24H,4,7,12-22H2,1-2H3,(H,45,53)(H,44,51,54)(H,40,41,42,43)

Standard InChI Key: UBWYPSMSVKLWNN-UHFFFAOYSA-N

Associated Targets(Human)

Protein cereblon/DNA damage-binding protein 1 47 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KOPTK1 43 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tyrosine-protein kinase LCK 9212 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cereblon/DNA damage-binding protein 1/Tyrosine-protein kinase Lck 3 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Eukaryotic peptide chain release factor GTP-binding subunit ERF3A 99 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DNA-binding protein Ikaros 184 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Casein kinase I alpha 2581 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 786.36	Molecular Weight (Monoisotopic): 785.2987	AlogP: 4.90	#Rotatable Bonds: 11
Polar Surface Area: 159.24	Molecular Species: NEUTRAL	HBA: 12	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.49	CX Basic pKa: 7.57	CX LogP: 4.74	CX LogD: 4.55
Aromatic Rings: 4	Heavy Atoms: 55	QED Weighted: 0.19	Np Likeness Score: -1.91

References

1. Jarusiewicz JA, Yoshimura S, Mayasundari A, Actis M, Aggarwal A, McGowan K, Yang L, Li Y, Fu X, Mishra V, Heath R, Narina S, Pruett-Miller SM, Nishiguchi G, Yang JJ, Rankovic Z.. (2023) Phenyl Dihydrouracil: An Alternative Cereblon Binder for PROTAC Design., 14 (2.0): [PMID:36793425] [10.1021/acsmedchemlett.2c00436]