ID: ALA475534

Max Phase: Approved

Molecular Formula: C18H20N2O6

Molecular Weight: 360.37

Molecule Type: Small molecule

Representations

Synonyms (8): Bayotensin | Deiten | Nidrel | Nitrendipine | Nitrepin | BAY E 5009 | BAY-E-5009 | NSC-758466
Synonyms from Alternative Forms(8):

Trade Names(1): Baypress

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

Standard InChI Key:  PVHUJELLJLJGLN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 360.37

Molecular Weight (Monoisotopic): 360.1321

AlogP: 2.57

#Rotatable Bonds: 5

Polar Surface Area: 107.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.95

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Source

Source(17):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• TP-search Transporter Database
• Gene Expression Atlas Compounds
• AstraZeneca Deposited Data
• CO-ADD antimicrobial screening data
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• HESi
• SARS-CoV-2 Screening Data 2020-21
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6
• Zimmerman Lab Biotransformation data Dec 2023