9,11-Dihydroxy-13-(3-methyl-butyl)-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one

ID: ALA4641729

Chembl Id: CHEMBL4641729

PubChem CID: 156016615

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CCn1c2c(c3c(O)cc(O)cc31)CCn1c-2nc2ccccc2c1=O

Standard InChI:  InChI=1S/C23H23N3O3/c1-13(2)7-9-25-18-11-14(27)12-19(28)20(18)16-8-10-26-22(21(16)25)24-17-6-4-3-5-15(17)23(26)29/h3-6,11-13,27-28H,7-10H2,1-2H3

Standard InChI Key:  AWQWORNBPXKLGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4641729

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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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 80.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.06

CX Basic pKa: 3.87

CX LogP: 4.14

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: 0.08

References

1. Huang XF, Dong YH, Wang JH, Ke HM, Song GQ, Xu DF..  (2020)  Novel PDE5 inhibitors derived from rutaecarpine for the treatment of Alzheimer's disease.,  30  (9): [PMID:32171616] [10.1016/j.bmcl.2020.127097]

2. 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