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CAS 1030384-98-5 CTCE 9908 molecular structure lightbox
CAS RN: 1030384-98-5

CTCE 9908

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Batchno.20250509 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1030384-98-5
  • Purity/Analytical Methods: >99.0%
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1030384-98-5 / (2S)-2,6-diamino-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(5S)-6-amino-5-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-6-oxohexyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide

CTCE-9908 | CTCE 9908 | NF0BX95A31

Standard CAS: 1030384-98-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1030384-98-5
Multi CAS
Yes
Molecular Formula
C86H147N27O23
Molecular Weight
1927.300000
Exact Mass
1926.116314
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCCN)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1
InChIKey
VUYRSKROGTWHDC-HZGLMRDYSA-N
Synonyms
CTCE-9908 CTCE 9908 NF0BX95A31 PTX-9908 FREE BASE L-Lysinamide, N2,N6-bis(L-lysylglycyl-L-valyl-L-seryl-L-leucyl-L-seryl-L-tyrosyl-L-arginyl)-

Computed Properties

Structural Parameters

Heavy atom count
136
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
67
H-bond acceptors
29
H-bond donors
33
Molar refractivity
497.79
TPSA
857.95

LogP / Solubility

WLOGP
-10
MLOGP
-8.59
XLogP3
-5.7
Consensus LogP
-8.1
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.93
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)
-21.57

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
10

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