ID: ALA4870257

Max Phase: Preclinical

Molecular Formula: C49H59N11O12

Molecular Weight: 994.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C49H59N11O12/c1-30-35-27-53-49(56-44(35)59(32-6-3-4-7-32)47(67)42(30)31(2)61)54-38-12-10-33(26-52-38)58-18-16-57(17-19-58)28-40(63)50-14-20-69-22-24-71-25-23-70-21-15-51-41(64)29-72-37-9-5-8-34-43(37)48(68)60(46(34)66)36-11-13-39(62)55-45(36)65/h5,8-10,12,26-27,32,36H,3-4,6-7,11,13-25,28-29H2,1-2H3,(H,50,63)(H,51,64)(H,55,62,65)(H,52,53,54,56)

Standard InChI Key:  WIBYSQOAEHEXJZ-UHFFFAOYSA-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: 994.08

Molecular Weight (Monoisotopic): 993.4345

AlogP: 1.44

#Rotatable Bonds: 23

Polar Surface Area: 274.92

Molecular Species: NEUTRAL

HBA: 19

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 23

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 6.10

CX LogP: 0.49

CX LogD: 0.47

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.05

Np Likeness Score: -1.06

References

1. Bricelj A, Dora Ng YL, Ferber D, Kuchta R, Müller S, Monschke M, Wagner KG, Krönke J, Sosič I, Gütschow M, Steinebach C..  (2021)  Influence of Linker Attachment Points on the Stability and Neosubstrate Degradation of Cereblon Ligands.,  12  (11.0): [PMID:34795861] [10.1021/acsmedchemlett.1c00368]

Source

Source(1):

• Scientific Literature