[3-Amino-1-[2-amino-6-(2,6-dichlorophenyl)pyrido[2,3-d]-pyrimidin-7-yl]pyrrolidin-3-yl]methanol

ID: ALA4440951

Chembl Id: CHEMBL4440951

PubChem CID: 134211534

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N6O

Molecular Weight: 405.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(N)(CO)C3)nc2n1

Standard InChI:  InChI=1S/C18H18Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-17(21)25-15(10)24-16(11)26-5-4-18(22,8-26)9-27/h1-3,6-7,27H,4-5,8-9,22H2,(H2,21,23,24,25)

Standard InChI Key:  DDGCOUGGFHSAHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440951

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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: 405.29

Molecular Weight (Monoisotopic): 404.0919

AlogP: 2.48

#Rotatable Bonds: 3

Polar Surface Area: 114.18

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.51

CX LogP: 2.32

CX LogD: 0.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.23

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

Source(1):

• Scientific Literature