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

ID: ALA4563086

Chembl Id: CHEMBL4563086

PubChem CID: 134211369

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N6O

Molecular Weight: 405.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCC1(O)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1

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

Standard InChI Key:  ZNCBLNKUOFDECU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563086

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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: 13.99

CX Basic pKa: 9.25

CX LogP: 2.32

CX LogD: 0.50

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