CAS RN: 228266-40-8
TANDUTINIB
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS228266-40-8
- Purity/Analytical Methods: >99.0%
228266-40-8 / (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Basic Information
CAS
228266-40-8
Multi CAS
No
Molecular Formula
C27H43N3O4
Molecular Weight
473.600000
Exact Mass
473.325357
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC
InChI
InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
InChIKey
CNTMOLDWXSVYKD-PSRNMDMQSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
3
Molar refractivity
136.49
TPSA
98.74
LogP / Solubility
WLOGP
3.6
MLOGP
3.2
XLogP3
2.6
Consensus LogP
3.13
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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