(S)-2-amino-N-(4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)phenyl)-3-(1H-indol-3-yl)propanamide hydrochloride

ID: ALA5200572

Chembl Id: CHEMBL5200572

PubChem CID: 168290767

Max Phase: Preclinical

Molecular Formula: C26H23ClN4O3

Molecular Weight: 438.49

Names and Identifiers

Canonical SMILES:  Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1

Standard InChI:  InChI=1S/C26H22N4O3.ClH/c27-20(13-16-14-28-21-7-3-1-5-18(16)21)25(32)29-17-11-9-15(10-12-17)23-24(31)19-6-2-4-8-22(19)30-26(23)33;/h1-12,14,20,28H,13,27H2,(H,29,32)(H2,30,31,33);1H/t20-;/m0./s1

Standard InChI Key:  TVOFDXGCYTXROH-BDQAORGHSA-N

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: 438.49

Molecular Weight (Monoisotopic): 438.1692

AlogP: 3.89

#Rotatable Bonds: 5

Polar Surface Area: 124.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.29

CX Basic pKa: 8.06

CX LogP: 2.22

CX LogD: 2.23

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.17

References

1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF..  (2022)  Discovery of small-molecule inhibitors of RUVBL1/2 ATPase.,  62  [PMID:35364523] [10.1016/j.bmc.2022.116726]

Source

Source(1):

• Scientific Literature