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CAS 1597407-55-0 Cobimetinib intermediate2 molecular structure lightbox
CAS RN: 1597407-55-0

Cobimetinib intermediate2

  • Product code: SSC-067705
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1597407-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1597407-55-0 / tert-butyl 3-[(3S,5R,8aS)-5-cyano-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-yl]-3-hydroxyazetidine-1-carboxylate

Standard CAS: 1597407-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597407-55-0
Multi CAS
No
Molecular Formula
C22H29N3O4
Molecular Weight
399.500000
Exact Mass
399.215806
SMILES
CC(C)(C)OC(=O)N1CC(C1)([C@@]2(CCC[C@H]3N2[C@H](CO3)C4=CC=CC=C4)C#N)O
InChI
InChI=1S/C22H29N3O4/c1-20(2,3)29-19(26)24-14-22(27,15-24)21(13-23)11-7-10-18-25(21)17(12-28-18)16-8-5-4-6-9-16/h4-6,8-9,17-18,27H,7,10-12,14-15H2,1-3H3/t17-,18+,21-/m1/s1
InChIKey
XFURMJOWXGLMGN-LVCYWYKZSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.71
TPSA
86.03

LogP / Solubility

WLOGP
2.81
MLOGP
2.5
XLogP3
2.5
Consensus LogP
2.6
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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