CAS RN: 1092364-38-9

Poziotinib (HM781-36B)

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  • Product code: starshine_CAS1092364-38-9
  • Purity/Analytical Methods: >99.0%
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1092364-38-9 / 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

Poziotinib | NOV120101 | NOV-120101

Standard CAS: 1092364-38-9 Multi CAS: No

Basic Information

CAS
1092364-38-9
Multi CAS
No
Molecular Formula
C23H21Cl2FN4O3
Molecular Weight
491.300000
Exact Mass
490.097474
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=C(C=C3)Cl)Cl)F)OC4CCN(CC4)C(=O)C=C
InChI
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
InChIKey
LPFWVDIFUFFKJU-UHFFFAOYSA-N
Synonyms
Poziotinib NOV120101 NOV-120101 1-(4-((4-((3,4-dichloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)prop-2-en-1-one HM-781-36B

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.22
TPSA
76.58

LogP / Solubility

WLOGP
5.38
MLOGP
4.77
XLogP3
5.4
Consensus LogP
5.18
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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