7-[(1R,5S,6R)-6-Amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-[2-chloro-6-(4-pyridyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

ID: ALA4519530

Chembl Id: CHEMBL4519530

PubChem CID: 153993430

Max Phase: Preclinical

Molecular Formula: C23H20ClN7

Molecular Weight: 429.92

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncc2cc(-c3c(Cl)cccc3-c3ccncc3)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1

Standard InChI:  InChI=1S/C23H20ClN7/c24-18-3-1-2-14(12-4-6-27-7-5-12)19(18)15-8-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+

Standard InChI Key:  GXYOTELGQMRTLW-YRWFTTLQSA-N

Alternative Forms

  1. Parent:

    ALA4519530

    ---

Associated Targets(non-human)

accC Biotin carboxylase (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Acinetobacter baumannii (41033 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 429.92Molecular Weight (Monoisotopic): 429.1469AlogP: 3.38#Rotatable Bonds: 3
Polar Surface Area: 106.84Molecular Species: BASEHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.64CX LogP: 2.58CX LogD: 0.40
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.51Np Likeness Score: -0.45

References

1. Andrews LD, Kane TR, Dozzo P, Haglund CM, Hilderbrandt DJ, Linsell MS, Machajewski T, McEnroe G, Serio AW, Wlasichuk KB, Neau DB, Pakhomova S, Waldrop GL, Sharp M, Pogliano J, Cirz RT, Cohen F..  (2019)  Optimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.,  62  (16): [PMID:31306011] [10.1021/acs.jmedchem.9b00625]

Source