N-(2-(8-(Hydroxyamino)-8-oxooctyl)oxy-5-(morpholinosulfonyl)phenyl)-3-methyl-4-oxo-2,4,5,6,7,8-hexahydrocyclohepta[c]pyrrole-1-carboxamide

ID: ALA5083849

Chembl Id: CHEMBL5083849

PubChem CID: 162641035

Max Phase: Preclinical

Molecular Formula: C29H40N4O8S

Molecular Weight: 604.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2

Standard InChI:  InChI=1S/C29H40N4O8S/c1-20-27-22(9-6-7-10-24(27)34)28(30-20)29(36)31-23-19-21(42(38,39)33-14-17-40-18-15-33)12-13-25(23)41-16-8-4-2-3-5-11-26(35)32-37/h12-13,19,30,37H,2-11,14-18H2,1H3,(H,31,36)(H,32,35)

Standard InChI Key:  AWVPNUWHMBPXOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083849

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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

Calculated Properties

Molecular Weight: 604.73

Molecular Weight (Monoisotopic): 604.2567

AlogP: 3.73

#Rotatable Bonds: 13

Polar Surface Area: 167.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -1.25

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