ID: ALA4790744

Max Phase: Preclinical

Molecular Formula: C21H25N3O2

Molecular Weight: 351.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CC2(CCN(Cc3ccc(C(=O)NO)cc3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C21H25N3O2/c1-23-15-21(18-4-2-3-5-19(18)23)10-12-24(13-11-21)14-16-6-8-17(9-7-16)20(25)22-26/h2-9,26H,10-15H2,1H3,(H,22,25)

Standard InChI Key:  KRAFQDJIYXJLQM-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: 351.45

Molecular Weight (Monoisotopic): 351.1947

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 55.81

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa: 8.72

CX LogP: 2.12

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.67

References

1. Saraswati AP,Relitti N,Brindisi M,Osko JD,Chemi G,Federico S,Grillo A,Brogi S,McCabe NH,Turkington RC,Ibrahim O,O'Sullivan J,Lamponi S,Ghanim M,Kelly VP,Zisterer D,Amet R,Hannon Barroeta P,Vanni F,Ulivieri C,Herp D,Sarno F,Di Costanzo A,Saccoccia F,Ruberti G,Jung M,Altucci L,Gemma S,Butini S,Christianson DW,Campiani G.  (2020)  Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation.,  11  (11): [PMID:33214839] [10.1021/acsmedchemlett.0c00395]

Source

Source(1):

• Scientific Literature