ID: ALA5077743

Max Phase: Preclinical

Molecular Formula: C49H65N7O7S

Molecular Weight: 896.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45+/m1/s1

Standard InChI Key:  XPJGKIYHVFVWKJ-RPDGFKPBSA-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: 896.17

Molecular Weight (Monoisotopic): 895.4666

AlogP: 8.00

#Rotatable Bonds: 22

Polar Surface Area: 205.08

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.34

CX Basic pKa: 3.24

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.71

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