ID: ALA4793059

Max Phase: Preclinical

Molecular Formula: C46H55FN8O10S

Molecular Weight: 931.06

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)C)c(OCCCCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1

Standard InChI:  InChI=1S/C46H55FN8O10S/c1-25-37(66-24-51-25)26-11-12-27(22-50-39(59)32-21-28(56)23-54(32)43(63)38(45(2,3)4)53-44(64)46(47)15-16-46)33(20-26)65-19-6-5-10-34(57)49-18-17-48-30-9-7-8-29-36(30)42(62)55(41(29)61)31-13-14-35(58)52-40(31)60/h7-9,11-12,20,24,28,31-32,38,48,56H,5-6,10,13-19,21-23H2,1-4H3,(H,49,57)(H,50,59)(H,53,64)(H,52,58,60)/t28-,31?,32+,38-/m1/s1

Standard InChI Key:  FDXZMKIGERUKNS-LDYGXKOKSA-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: 931.06

Molecular Weight (Monoisotopic): 930.3746

AlogP: 2.91

#Rotatable Bonds: 18

Polar Surface Area: 245.54

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.94

CX Basic pKa: 2.61

CX LogP: 1.11

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -0.55

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