(S)-2-amino-N-(4-(4-hydroxy-2-oxo-5-phenyl-1,2-dihydropyridin-3-yl)phenyl)-3-(1H-indol-3-yl)propanamide hydrochloride

ID: ALA5176353

Chembl Id: CHEMBL5176353

PubChem CID: 168272114

Max Phase: Preclinical

Molecular Formula: C28H25ClN4O3

Molecular Weight: 464.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H24N4O3.ClH/c29-23(14-19-15-30-24-9-5-4-8-21(19)24)27(34)32-20-12-10-18(11-13-20)25-26(33)22(16-31-28(25)35)17-6-2-1-3-7-17;/h1-13,15-16,23,30H,14,29H2,(H,32,34)(H2,31,33,35);1H/t23-;/m0./s1

Standard InChI Key:  IOWPPFLTQZJXMM-BQAIUKQQSA-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: 464.53

Molecular Weight (Monoisotopic): 464.1848

AlogP: 4.40

#Rotatable Bonds: 6

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: 10.22

CX Basic pKa: 7.94

CX LogP: 3.44

CX LogD: 2.78

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.04

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