CAS RN: 1454846-35-5

Lorlatinib (PF-06463922)

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  • Product code: starshine_CAS1454846-35-5
  • Purity/Analytical Methods: >99.0%
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1454846-35-5 / (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

Standard CAS: 1454846-35-5 Multi CAS: No

Basic Information

CAS
1454846-35-5
Multi CAS
No
Molecular Formula
C21H19FN6O2
Molecular Weight
406.400000
Exact Mass
406.155352
SMILES
C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
InChI
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
InChIKey
IIXWYSCJSQVBQM-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.24
H-bond acceptors
7
H-bond donors
1
Molar refractivity
106.81
TPSA
110.06

LogP / Solubility

WLOGP
2.8
MLOGP
2.49
XLogP3
1.5
Consensus LogP
2.26
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H341 (75%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (75%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (25%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (25%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P273, P280, P318, P319, P391, P405, and P501

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