ID: ALA5088769

Max Phase: Preclinical

Molecular Formula: C30H42N4O8S

Molecular Weight: 618.75

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c2c(c(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OCCCCCCCC(=O)NO)n1C)CCCCC2=O

Standard InChI:  InChI=1S/C30H42N4O8S/c1-21-28-23(10-7-8-11-25(28)35)29(33(21)2)30(37)31-24-20-22(43(39,40)34-15-18-41-19-16-34)13-14-26(24)42-17-9-5-3-4-6-12-27(36)32-38/h13-14,20,38H,3-12,15-19H2,1-2H3,(H,31,37)(H,32,36)

Standard InChI Key:  LYHODAWVJTVENH-UHFFFAOYSA-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: 618.75

Molecular Weight (Monoisotopic): 618.2723

AlogP: 3.74

#Rotatable Bonds: 13

Polar Surface Area: 156.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -1.15

References

1. Schäker-Hübner L, Warstat R, Ahlert H, Mishra P, Kraft FB, Schliehe-Diecks J, Schöler A, Borkhardt A, Breit B, Bhatia S, Hügle M, Günther S, Hansen FK..  (2021)  4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads.,  64  (19.0): [PMID:34582215] [10.1021/acs.jmedchem.1c01119]

Source

Source(1):

• Scientific Literature