7-[(2R,8R)-2-(4-chlorophenyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,8.0^11,16]heptadeca-1(10),11,13,15-tetraene-6-yl]heptanehydroxamic acid

ID: ALA5275513

Chembl Id: CHEMBL5275513

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O4

Molecular Weight: 509.01

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO

Standard InChI:  InChI=1S/C27H29ClN4O4/c28-18-12-10-17(11-13-18)26-25-20(19-7-4-5-8-21(19)29-25)15-22-27(35)31(16-24(34)32(22)26)14-6-2-1-3-9-23(33)30-36/h4-5,7-8,10-13,22,26,29,36H,1-3,6,9,14-16H2,(H,30,33)/t22-,26-/m1/s1

Standard InChI Key:  YVRLCCSJPFSYRG-ATIYNZHBSA-N

Alternative Forms

1. Parent:

   

   ALA5275513

   ---

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

Calculated Properties

Molecular Weight: 509.01

Molecular Weight (Monoisotopic): 508.1877

AlogP: 3.96

#Rotatable Bonds: 8

Polar Surface Area: 105.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -0.51

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature