ID: ALA4435938

Max Phase: Preclinical

Molecular Formula: C54H84N10O14S

Molecular Weight: 1129.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CCC(=O)NCCCOCCCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C54H84N10O14S/c1-33(2)32-39(48(69)59-38(54(75)76)15-6-7-23-55)60-47(68)37(22-31-79-5)58-49(70)40-17-11-26-63(40)53(74)46(34(3)4)61-43(66)21-20-42(65)57-25-13-30-78-28-9-8-27-77-29-12-24-56-36-16-10-14-35-45(36)52(73)64(51(35)72)41-18-19-44(67)62-50(41)71/h10,14,16,33-34,37-41,46,56H,6-9,11-13,15,17-32,55H2,1-5H3,(H,57,65)(H,58,70)(H,59,69)(H,60,68)(H,61,66)(H,75,76)(H,62,67,71)/t37-,38-,39-,40-,41?,46-/m0/s1

Standard InChI Key:  IFAZTCSWDGISQF-CJJGWZOFSA-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: 1129.39

Molecular Weight (Monoisotopic): 1128.5889

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M..  (2019)  A MedChem toolbox for cereblon-directed PROTACs.,  10  (6): [PMID:31304001] [10.1039/C9MD00185A]

Source

Source(1):

• Scientific Literature