(1R,2S)-2-((6-((2-Amino-3-chloropyridin-4-yl)methoxy)benzo[d]thiazol-2-yl)amino)cyclohexanol

ID: ALA4798876

Chembl Id: CHEMBL4798876

PubChem CID: 135169500

Max Phase: Preclinical

Molecular Formula: C19H21ClN4O2S

Molecular Weight: 404.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccc(COc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)c1Cl

Standard InChI:  InChI=1S/C19H21ClN4O2S/c20-17-11(7-8-22-18(17)21)10-26-12-5-6-14-16(9-12)27-19(24-14)23-13-3-1-2-4-15(13)25/h5-9,13,15,25H,1-4,10H2,(H2,21,22)(H,23,24)/t13-,15+/m0/s1

Standard InChI Key:  NGKALCMOLVCFHL-DZGCQCFKSA-N

Alternative Forms

1. Parent:

   

   ALA4798876

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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: 404.92

Molecular Weight (Monoisotopic): 404.1074

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 93.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 4.99

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.15

References

1. Czako B,Marszalek JR,Burke JP,Mandal P,Leonard PG,Cross JB,Mseeh F,Jiang Y,Chang EQ,Suzuki E,Kovacs JJ,Feng N,Gera S,Harris AL,Liu Z,Mullinax RA,Pang J,Parker CA,Spencer ND,Yu SS,Wu Q,Tremblay MR,Mikule K,Wilcoxen K,Heffernan TP,Draetta GF,Jones P.  (2020)  Discovery of IACS-9439, a Potent, Exquisitely Selective, and Orally Bioavailable Inhibitor of CSF1R.,  63  (17): [PMID:32787110] [10.1021/acs.jmedchem.0c00936]

Source

Source(1):

• Scientific Literature