(E)-N-(5-({3-[3-(Hydroxyamino)-3-oxoprop-1-en-1-yl)-1H-pyrrol-1-yl)sulfonyl)-2-methoxyphenyl]-3-methyl-4-oxo-2,4,5,6,7,8-hexahydrocyclohepta[c]pyrrole-1-carboxamide

ID: ALA5080049

Chembl Id: CHEMBL5080049

PubChem CID: 166629731

Max Phase: Preclinical

Molecular Formula: C25H26N4O7S

Molecular Weight: 526.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O

Standard InChI:  InChI=1S/C25H26N4O7S/c1-15-23-18(5-3-4-6-20(23)30)24(26-15)25(32)27-19-13-17(8-9-21(19)36-2)37(34,35)29-12-11-16(14-29)7-10-22(31)28-33/h7-14,26,33H,3-6H2,1-2H3,(H,27,32)(H,28,31)/b10-7+

Standard InChI Key:  DBVNJIZWSYAIOO-JXMROGBWSA-N

Alternative Forms

1. Parent:

   

   ALA5080049

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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: 526.57

Molecular Weight (Monoisotopic): 526.1522

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 159.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -0.84

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