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CAS 878557-55-2 WRW4 molecular structure lightbox
CAS RN: 878557-55-2

WRW4

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  • Product code: starshine_CAS878557-55-2
  • Purity/Analytical Methods: >99.0%
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878557-55-2 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

Standard CAS: 878557-55-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
878557-55-2
Multi CAS
Yes
Molecular Formula
C61H65N15O6
Molecular Weight
1104.300000
Exact Mass
1103.524225
InChI
InChI=1S/C61H65N15O6/c62-44(24-34-29-67-45-17-6-1-12-39(34)45)56(78)72-50(22-11-23-66-61(64)65)57(79)74-53(27-37-32-70-48-20-9-4-15-42(37)48)59(81)76-54(28-38-33-71-49-21-10-5-16-43(38)49)60(82)75-52(26-36-31-69-47-19-8-3-14-41(36)47)58(80)73-51(55(63)77)25-35-30-68-46-18-7-2-13-40(35)46/h1-10,12-21,29-33,44,50-54,67-71H,11,22-28,62H2,(H2,63,77)(H,72,78)(H,73,80)(H,74,79)(H,75,82)(H,76,81)(H4,64,65,66)/t44-,50-,51-,52-,53-,54-/m0/s1
InChIKey
IRJDOVLLPORVJP-WOAIKHIASA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
45
Fraction Csp3
0.23
Rotatable bonds
25
H-bond acceptors
8
H-bond donors
14
Molar refractivity
316.75
TPSA
357.96

LogP / Solubility

WLOGP
3.9
MLOGP
3.54
XLogP3
4.7
Consensus LogP
4.05
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.07
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)
-6.69

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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