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CAS 143896-17-7 M40 molecular structure lightbox
CAS RN: 143896-17-7

M40

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  • Product code: starshine_CAS143896-17-7
  • Purity/Analytical Methods: >99.0%
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143896-17-7 / (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

Standard CAS: 143896-17-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143896-17-7
Multi CAS
No
Molecular Formula
C94H145N23O24
Molecular Weight
1981.300000
Exact Mass
1981.086637
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CN)O
InChI
InChI=1S/C94H145N23O24/c1-46(2)33-61(82(129)100-44-76(124)115-30-19-24-71(115)93(140)117-32-20-25-72(117)94(141)116-31-18-23-70(116)91(138)104-54(14)81(128)108-63(35-48(5)6)84(131)103-53(13)80(127)107-62(34-47(3)4)83(130)101-51(11)78(97)125)109-85(132)64(36-49(7)8)110-87(134)66(38-56-26-28-58(120)29-27-56)106-75(123)43-99-79(126)52(12)102-90(137)69(45-118)113-88(135)68(40-73(96)121)111-86(133)65(37-50(9)10)112-92(139)77(55(15)119)114-89(136)67(105-74(122)41-95)39-57-42-98-60-22-17-16-21-59(57)60/h16-17,21-22,26-29,42,46-55,61-72,77,98,118-120H,18-20,23-25,30-41,43-45,95H2,1-15H3,(H2,96,121)(H2,97,125)(H,99,126)(H,100,129)(H,101,130)(H,102,137)(H,103,131)(H,104,138)(H,105,122)(H,106,123)(H,107,127)(H,108,128)(H,109,132)(H,110,134)(H,111,133)(H,112,139)(H,113,135)(H,114,136)/t51-,52-,53-,54-,55+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-/m0/s1
InChIKey
OSGCBUDLRBUEGW-JZCUZNMGSA-N

Computed Properties

Structural Parameters

Heavy atom count
141
Aromatic heavy atom count
15
Fraction Csp3
0.63
Rotatable bonds
54
H-bond acceptors
25
H-bond donors
23
Molar refractivity
511.87
TPSA
715.21

LogP / Solubility

WLOGP
-5.35
MLOGP
-4.49
XLogP3
-0.1
Consensus LogP
-3.31
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-11.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.58
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-18.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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