ID: ALA5188888

Max Phase: Preclinical

Molecular Formula: C48H60N10O7S

Molecular Weight: 921.14

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCn2cc(COC(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C48H60N10O7S/c1-31-42(66-30-52-31)34-19-15-32(16-20-34)25-50-45(62)40-24-37(59)28-58(40)46(63)43(48(2,3)4)54-41(60)14-8-6-5-7-11-23-57-27-36(55-56-57)29-65-47(64)51-26-33-17-21-35(22-18-33)44(61)53-39-13-10-9-12-38(39)49/h9-10,12-13,15-22,27,30,37,40,43,59H,5-8,11,14,23-26,28-29,49H2,1-4H3,(H,50,62)(H,51,64)(H,53,61)(H,54,60)/t37-,40+,43-/m1/s1

Standard InChI Key:  UKACPSCAHLUGEE-AKCINUCUSA-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: 921.14

Molecular Weight (Monoisotopic): 920.4367

AlogP: 6.12

#Rotatable Bonds: 20

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: 12.53

CX Basic pKa: 3.27

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.89

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