CAS RN: 497871-47-3
Lurbinectedin
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS497871-47-3
- Purity/Analytical Methods: >99.0%
497871-47-3 / [(1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
Basic Information
CAS
497871-47-3
Multi CAS
Yes
Molecular Formula
C41H44N4O10S
Molecular Weight
784.900000
Exact Mass
784.277815
InChI
InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1
InChIKey
YDDMIZRDDREKEP-HWTBNCOESA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
21
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
14
H-bond donors
4
Molar refractivity
204.77
TPSA
164.28
LogP / Solubility
WLOGP
4.19
MLOGP
3.76
XLogP3
3.9
Consensus LogP
3.95
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-9.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
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)
-4.53
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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