ID: ALA4788476

Max Phase: Preclinical

Molecular Formula: C47H60N8O13S

Molecular Weight: 977.11

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C47H60N8O13S/c1-28-40(69-27-51-28)30-10-8-29(9-11-30)23-50-42(60)35-22-31(56)24-54(35)46(64)41(47(2,3)4)52-38(59)26-68-21-19-66-17-16-65-18-20-67-25-37(58)49-15-14-48-33-7-5-6-32-39(33)45(63)55(44(32)62)34-12-13-36(57)53-43(34)61/h5-11,27,31,34-35,41,48,56H,12-26H2,1-4H3,(H,49,58)(H,50,60)(H,52,59)(H,53,57,61)/t31-,34?,35+,41-/m1/s1

Standard InChI Key:  PZABRRMYRKEELG-MQKNCPGISA-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: 977.11

Molecular Weight (Monoisotopic): 976.4001

AlogP: 0.92

#Rotatable Bonds: 24

Polar Surface Area: 273.23

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.48

CX Basic pKa: 2.65

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 69

QED Weighted: 0.05

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