ID: ALA5181179

Max Phase: Preclinical

Molecular Formula: C50H64N10O7S

Molecular Weight: 949.19

Representations

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

Standard InChI:  InChI=1S/C50H64N10O7S/c1-33-44(68-32-54-33)36-21-17-34(18-22-36)27-52-47(64)42-26-39(61)30-60(42)48(65)45(50(2,3)4)56-43(62)16-10-8-6-5-7-9-13-25-59-29-38(57-58-59)31-67-49(66)53-28-35-19-23-37(24-20-35)46(63)55-41-15-12-11-14-40(41)51/h11-12,14-15,17-24,29,32,39,42,45,61H,5-10,13,16,25-28,30-31,51H2,1-4H3,(H,52,64)(H,53,66)(H,55,63)(H,56,62)/t39-,42+,45-/m1/s1

Standard InChI Key:  VCLKGDPCTKGOSX-BZPYCXPJSA-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: 949.19

Molecular Weight (Monoisotopic): 948.4680

AlogP: 6.90

#Rotatable Bonds: 22

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: 12.68

CX Basic pKa: 3.27

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: -0.86

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