ID: ALA5272173

Max Phase: Preclinical

Molecular Formula: C44H47N9O9

Molecular Weight: 845.91

Representations

Canonical SMILES:  CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C44H47N9O9/c1-25(2)49-33-21-30(52-17-14-28-20-26(22-45)23-48-39(28)52)10-11-31(33)41(57)50-29-8-6-27(7-9-29)40(56)47-16-19-61-18-15-46-37(55)24-62-35-5-3-4-32-38(35)44(60)53(43(32)59)34-12-13-36(54)51-42(34)58/h3-5,10-11,14,17,20-21,23,25,27,29,34,49H,6-9,12-13,15-16,18-19,24H2,1-2H3,(H,46,55)(H,47,56)(H,50,57)(H,51,54,58)/t27-,29-,34?

Standard InChI Key:  UXAPQGBETYKLBT-BKPPXGSPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 845.91

Molecular Weight (Monoisotopic): 845.3497

AlogP: 2.74

#Rotatable Bonds: 16

Polar Surface Area: 242.95

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 3.06

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.08

Np Likeness Score: -1.30

References

1. Wang C, Zhang Y, Wu Y, Xing D..  (2021)  Developments of CRBN-based PROTACs as potential therapeutic agents.,  225  [PMID:34411892] [10.1016/j.ejmech.2021.113749]

Source

Source(1):

• Scientific Literature