ID: ALA5082841

Max Phase: Preclinical

Molecular Formula: C48H62FN7O8S

Molecular Weight: 916.13

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H62FN7O8S/c1-31-43(65-30-52-31)33-14-12-32(13-15-33)26-51-46(61)40-25-37(57)27-56(40)47(62)44(48(2,3)4)55-42(59)29-64-23-11-9-7-5-6-8-10-22-63-28-41(58)53-36-19-16-34(17-20-36)45(60)54-39-21-18-35(49)24-38(39)50/h12-21,24,30,37,40,44,57H,5-11,22-23,25-29,50H2,1-4H3,(H,51,61)(H,53,58)(H,54,60)(H,55,59)/t37-,40+,44-/m1/s1

Standard InChI Key:  AGMBKWPLZPKEGR-OUZJXKGJSA-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: 916.13

Molecular Weight (Monoisotopic): 915.4365

AlogP: 6.60

#Rotatable Bonds: 23

Polar Surface Area: 214.31

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.08

CX Basic pKa: 2.78

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: -0.92

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