ID: ALA4792384

Max Phase: Preclinical

Molecular Formula: C45H53FN8O9S2

Molecular Weight: 933.10

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCCCCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1

Standard InChI:  InChI=1S/C45H53FN8O9S2/c1-25-36(64-24-50-25)27-12-10-26(11-13-27)22-49-38(58)32-21-28(55)23-53(32)42(62)37(52-43(63)45(46)16-17-45)44(2,3)65-20-5-4-9-33(56)48-19-18-47-30-8-6-7-29-35(30)41(61)54(40(29)60)31-14-15-34(57)51-39(31)59/h6-8,10-13,24,28,31-32,37,47,55H,4-5,9,14-23H2,1-3H3,(H,48,56)(H,49,58)(H,52,63)(H,51,57,59)/t28-,31?,32+,37-/m1/s1

Standard InChI Key:  WYCPOGJRUAIBKU-JPQBYMPPSA-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: 933.10

Molecular Weight (Monoisotopic): 932.3361

AlogP: 3.00

#Rotatable Bonds: 19

Polar Surface Area: 236.31

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.00

CX Basic pKa: 2.65

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -0.62

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