ID: ALA5082910

Max Phase: Preclinical

Molecular Formula: C47H60N8O8S

Molecular Weight: 897.11

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCNC(=O)CCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C47H60N8O8S/c1-29-42(64-28-51-29)32-16-17-33(26-50-45(61)38-25-35(57)27-55(38)46(62)43(47(3,4)5)52-30(2)56)39(24-32)63-23-11-10-22-49-40(58)14-8-9-15-41(59)53-34-20-18-31(19-21-34)44(60)54-37-13-7-6-12-36(37)48/h6-7,12-13,16-21,24,28,35,38,43,57H,8-11,14-15,22-23,25-27,48H2,1-5H3,(H,49,58)(H,50,61)(H,52,56)(H,53,59)(H,54,60)/t35-,38+,43+/m1/s1

Standard InChI Key:  DMMLGYWZMDZZME-ZKUFXMFWSA-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: 897.11

Molecular Weight (Monoisotopic): 896.4255

AlogP: 5.56

#Rotatable Bonds: 20

Polar Surface Area: 234.18

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.34

CX Basic pKa: 3.24

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.79

References

1. Smalley JP, Baker IM, Pytel WA, Lin LY, Bowman KJ, Schwabe JWR, Cowley SM, Hodgkinson JT..  (2022)  Optimization of Class I Histone Deacetylase PROTACs Reveals that HDAC1/2 Degradation is Critical to Induce Apoptosis and Cell Arrest in Cancer Cells.,  65  (7.0): [PMID:35293758] [10.1021/acs.jmedchem.1c02179]

Source

Source(1):

• Scientific Literature