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CAS 380488-27-7 187-1, N-WASP INHIBITOR molecular structure lightbox
CAS RN: 380488-27-7

187-1, N-WASP INHIBITOR

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Batchno.20250412 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS380488-27-7
  • Purity/Analytical Methods: >99.0%
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380488-27-7 / 3-[(3S,6R,9R,15R,18S,21S,24R,30S,33R,36R,42R,45S,48S,51R)-18,45-bis(4-aminobutyl)-48-(3-amino-3-oxopropyl)-3,6,15,30,33,42-hexabenzyl-2,5,8,14,17,20,23,29,32,35,41,44,47,50-tetradecaoxo-1,4,7,13,16,19,22,28,31,34,40,43,46,49-tetradecazapentacyclo[49.3.0.09,13.024,28.036,40]tetrapentacontan-21-yl]propanamide

Standard CAS: 380488-27-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380488-27-7
Multi CAS
Yes
Molecular Formula
C96H122N18O16
Molecular Weight
1784.100000
Exact Mass
1783.931975
InChI
InChI=1S/C96H122N18O16/c97-49-21-19-39-67-83(117)107-73(57-63-31-11-3-12-32-63)93(127)113-53-25-43-79(113)91(125)105-71(55-61-27-7-1-8-28-61)87(121)109-75(59-65-35-15-5-16-36-65)95(129)111-51-23-41-77(111)89(123)103-69(45-47-81(99)115)85(119)102-68(40-20-22-50-98)84(118)108-74(58-64-33-13-4-14-34-64)94(128)114-54-26-44-80(114)92(126)106-72(56-62-29-9-2-10-30-62)88(122)110-76(60-66-37-17-6-18-38-66)96(130)112-52-24-42-78(112)90(124)104-70(86(120)101-67)46-48-82(100)116/h1-18,27-38,67-80H,19-26,39-60,97-98H2,(H2,99,115)(H2,100,116)(H,101,120)(H,102,119)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,117)(H,108,118)(H,109,121)(H,110,122)/t67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77+,78+,79+,80+/m0/s1
InChIKey
PHTIQAVQWWOKNF-RNEDXEELSA-N

Computed Properties

Structural Parameters

Heavy atom count
130
Aromatic heavy atom count
36
Fraction Csp3
0.46
Rotatable bonds
26
H-bond acceptors
18
H-bond donors
14
Molar refractivity
481.79
TPSA
510.46

LogP / Solubility

WLOGP
1.06
MLOGP
1.12
XLogP3
4.4
Consensus LogP
2.19
Log S (ESOL)
-10.06
Class (ESOL)
Insoluble
Log S (Ali)
-14.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.25
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)
-12.85

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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