CAS RN: 1338466-77-5
EPZ004777
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1338466-77-5
- Purity/Analytical Methods: >99.0%
1338466-77-5 / 1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Basic Information
CAS
1338466-77-5
Multi CAS
No
Molecular Formula
C28H41N7O4
Molecular Weight
539.700000
Exact Mass
539.322003
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
InChIKey
WXRGFPHDRFQODR-ICLZECGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
5
Molar refractivity
151.35
TPSA
150.79
LogP / Solubility
WLOGP
2.85
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.6
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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