ID: ALA5085348

Max Phase: Preclinical

Molecular Formula: C41H46F2N10O10

Molecular Weight: 876.88

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4cc(CO[C@H]5CC[C@H](NC(=O)c6n[nH]cc6NC(=O)c6c(F)cccc6F)CC5)nn4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C41H46F2N10O10/c42-28-4-2-5-29(43)35(28)38(56)47-31-21-45-50-36(31)39(57)46-24-7-9-26(10-8-24)63-23-25-22-52(51-49-25)14-16-61-18-20-62-19-17-60-15-13-44-30-6-1-3-27-34(30)41(59)53(40(27)58)32-11-12-33(54)48-37(32)55/h1-6,21-22,24,26,32,44H,7-20,23H2,(H,45,50)(H,46,57)(H,47,56)(H,48,54,55)/t24-,26-,32?

Standard InChI Key:  VJXUYBSLUCBRPW-YVDKMHGASA-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: 876.88

Molecular Weight (Monoisotopic): 876.3366

AlogP: 2.35

#Rotatable Bonds: 21

Polar Surface Area: 250.09

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.68

CX Basic pKa: 1.29

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -1.28

References

1. Hati S, Zallocchi M, Hazlitt R, Li Y, Vijayakumar S, Min J, Rankovic Z, Lovas S, Zuo J..  (2021)  AZD5438-PROTAC: A selective CDK2 degrader that protects against cisplatin- and noise-induced hearing loss.,  226  [PMID:34560429] [10.1016/j.ejmech.2021.113849]

Source

Source(1):

• Scientific Literature