ID: ALA5081998

Max Phase: Preclinical

Molecular Formula: C47H61N9O6S

Molecular Weight: 880.13

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCN2CCN(CCCC(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C47H61N9O6S/c1-31-42(63-30-50-31)33-15-13-32(14-16-33)28-49-45(61)39-27-36(57)29-56(39)46(62)43(47(2,3)4)53-41(59)12-8-22-55-25-23-54(24-26-55)21-7-11-40(58)51-35-19-17-34(18-20-35)44(60)52-38-10-6-5-9-37(38)48/h5-6,9-10,13-20,30,36,39,43,57H,7-8,11-12,21-29,48H2,1-4H3,(H,49,61)(H,51,58)(H,52,60)(H,53,59)/t36-,39+,43-/m1/s1

Standard InChI Key:  BTSROZKIJVUHNO-IPQHXDNUSA-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: 880.13

Molecular Weight (Monoisotopic): 879.4466

AlogP: 4.88

#Rotatable Bonds: 17

Polar Surface Area: 202.33

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.62

CX Basic pKa: 8.26

CX LogP: 2.63

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.08

Np Likeness Score: -0.86

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