ID: ALA5181079

Max Phase: Preclinical

Molecular Formula: C52H68N10O7S

Molecular Weight: 977.25

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCn2cc(CCCOC(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C52H68N10O7S/c1-35-46(70-34-56-35)38-23-19-36(20-24-38)30-54-49(66)44-29-41(63)33-62(44)50(67)47(52(2,3)4)58-45(64)18-10-8-6-5-7-9-13-27-61-32-40(59-60-61)15-14-28-69-51(68)55-31-37-21-25-39(26-22-37)48(65)57-43-17-12-11-16-42(43)53/h11-12,16-17,19-26,32,34,41,44,47,63H,5-10,13-15,18,27-31,33,53H2,1-4H3,(H,54,66)(H,55,68)(H,57,65)(H,58,64)/t41-,44+,47-/m1/s1

Standard InChI Key:  HWEFEZUTECUWNS-IIWOMYBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 977.25

Molecular Weight (Monoisotopic): 976.4993

AlogP: 7.33

#Rotatable Bonds: 24

Polar Surface Area: 235.79

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.69

CX Basic pKa: 3.27

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.80

References

1. Cross JM, Coulson ME, Smalley JP, Pytel WA, Ismail O, Trory JS, Cowley SM, Hodgkinson JT..  (2022)  A 'click' chemistry approach to novel entinostat (MS-275) based class I histone deacetylase proteolysis targeting chimeras.,  13  (12.0): [PMID:36545434] [10.1039/d2md00199c]

Source

Source(1):

• Scientific Literature