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CAS 1096485-24-3 Neuronostatin-13 trifluoroacetate salt molecular structure lightbox
CAS RN: 1096485-24-3

Neuronostatin-13 trifluoroacetate salt

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  • Product code: starshine_CAS1096485-24-3
  • Purity/Analytical Methods: >99.0%
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1096485-24-3 / (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanediamide

Neuronostatin-13 (human) | orb1679507 | SCHEMBL29599378

Standard CAS: 1096485-24-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1096485-24-3
Multi CAS
Yes
Molecular Formula
C64H110N20O16
Molecular Weight
1415.700000
Exact Mass
1414.840868
SMILES
C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C64H110N20O16/c1-32(2)27-40(66)55(92)77-42(20-16-26-72-64(70)71)56(93)79-44(22-24-50(68)87)59(96)83-47(30-39-17-12-11-13-18-39)62(99)81-46(29-34(5)6)61(98)80-43(21-23-49(67)86)58(95)78-41(19-14-15-25-65)57(94)84-48(31-85)63(100)82-45(28-33(3)4)60(97)76-38(10)54(91)75-37(9)53(90)74-36(8)52(89)73-35(7)51(69)88/h11-13,17-18,32-38,40-48,85H,14-16,19-31,65-66H2,1-10H3,(H2,67,86)(H2,68,87)(H2,69,88)(H,73,89)(H,74,90)(H,75,91)(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,99)(H,82,100)(H,83,96)(H,84,94)(H4,70,71,72)/t35-,36-,37-,38-,40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
InChIKey
FOBROQPAHZFJIA-QACLBKBCSA-N
Synonyms
Neuronostatin-13 (human) orb1679507 SCHEMBL29599378 Neuronostatin-13 trifluoroacetate salt

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
48
H-bond acceptors
19
H-bond donors
20
Molar refractivity
368.3
TPSA
615.14

LogP / Solubility

WLOGP
-6.22
MLOGP
-5.32
XLogP3
-3.7
Consensus LogP
-5.08
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
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)
-15.77

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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