ID: ALA4760816

Max Phase: Preclinical

Molecular Formula: C45H56N8O12S

Molecular Weight: 933.05

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C45H56N8O12S/c1-26-38(66-25-49-26)28-10-8-27(9-11-28)21-48-40(58)33-20-29(54)22-52(33)44(62)39(45(2,3)4)50-36(57)24-65-19-17-63-16-18-64-23-35(56)47-15-14-46-31-7-5-6-30-37(31)43(61)53(42(30)60)32-12-13-34(55)51-41(32)59/h5-11,25,29,32-33,39,46,54H,12-24H2,1-4H3,(H,47,56)(H,48,58)(H,50,57)(H,51,55,59)/t29-,32?,33+,39-/m1/s1

Standard InChI Key:  XNOQLGGYTGYXMS-CYWWUHAWSA-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: 933.05

Molecular Weight (Monoisotopic): 932.3738

AlogP: 0.91

#Rotatable Bonds: 21

Polar Surface Area: 264.00

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.48

CX Basic pKa: 2.65

CX LogP: -0.74

CX LogD: -0.74

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: -0.64

References

1. Girardini M,Maniaci C,Hughes SJ,Testa A,Ciulli A.  (2019)  Cereblon versus VHL: Hijacking E3 ligases against each other using PROTACs.,  27  (12.0): [PMID:30826187] [10.1016/j.bmc.2019.02.048]

Source

Source(1):

• Scientific Literature