(R)-2-amino-1-(5-methyl-4-(4-methylisoquinolin-5-ylsulfonyl)-1,4-diazepan-1-yl)ethanone

ID: ALA4448462

Chembl Id: CHEMBL4448462

PubChem CID: 155519769

Max Phase: Preclinical

Molecular Formula: C18H24N4O3S

Molecular Weight: 376.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12

Standard InChI:  InChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1

Standard InChI Key:  XGVDTEWKYAYOAZ-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4448462

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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: 376.48

Molecular Weight (Monoisotopic): 376.1569

AlogP: 1.11

#Rotatable Bonds: 3

Polar Surface Area: 96.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.13

CX LogP: -0.06

CX LogD: -0.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.87

Np Likeness Score: -1.20

References

1. Barros Ribeiro da Silva V, Porcionatto M, Toledo Ribas V..  (2020)  The Rise of Molecules Able To Regenerate the Central Nervous System.,  63  (2): [PMID:31518122] [10.1021/acs.jmedchem.9b00863]

Source

Source(1):

• Scientific Literature