![CAS 1600418-29-8 Glycinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]glycylglycyl-L-phenylalanyl-N-[(1S,9S)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1H,12H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-1-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1600418-29-8.gif)
CAS RN: 1600418-29-8
Glycinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]glycylglycyl-L-phenylalanyl-N-[(1S,9S)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1H,12H-benzo[de]pyrano[3′,4′:6,7]indolizino[1,2-b]quinolin-1-yl]-
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1600418-29-8
- Purity/Analytical Methods: >99.0%
1600418-29-8 / 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
Basic Information
CAS
1600418-29-8
Multi CAS
No
Molecular Formula
C49H51FN8O11
Molecular Weight
947.000000
Exact Mass
946.366133
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
InChI
InChI=1S/C49H51FN8O11/c1-3-49(68)31-19-36-45-29(24-58(36)47(66)30(31)25-69-48(49)67)44-33(14-13-28-26(2)32(50)20-34(56-45)43(28)44)54-40(62)23-53-46(65)35(18-27-10-6-4-7-11-27)55-39(61)22-52-38(60)21-51-37(59)12-8-5-9-17-57-41(63)15-16-42(57)64/h4,6-7,10-11,15-16,19-20,33,35,68H,3,5,8-9,12-14,17-18,21-25H2,1-2H3,(H,51,59)(H,52,60)(H,53,65)(H,54,62)(H,55,61)/t33-,35-,49-/m0/s1
InChIKey
XEKFDUNPKACYAY-SODISJPWSA-N
Computed Properties
Structural Parameters
Heavy atom count
69
Aromatic heavy atom count
22
Fraction Csp3
0.39
Rotatable bonds
18
H-bond acceptors
13
H-bond donors
6
Molar refractivity
243.86
TPSA
264.3
LogP / Solubility
WLOGP
1.19
MLOGP
1.14
XLogP3
0.3
Consensus LogP
0.88
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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