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CAS 123374-35-6 Allatostatin IV molecular structure lightbox
CAS RN: 123374-35-6

Allatostatin IV

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 50mg Out of stock 5-7 business days Inquiry
  • Product code: LINA902164
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123374-35-6 / (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 123374-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123374-35-6
Multi CAS
No
Molecular Formula
C45H68N12O12
Molecular Weight
969.100000
Exact Mass
968.507966
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C45H68N12O12/c1-24(2)17-31(38(47)63)52-36(60)22-51-40(65)33(19-26-9-6-5-7-10-26)55-44(69)35(23-58)57-43(68)34(20-27-12-14-28(59)15-13-27)56-42(67)32(18-25(3)4)54-41(66)30(11-8-16-50-45(48)49)53-39(64)29(46)21-37(61)62/h5-7,9-10,12-15,24-25,29-35,58-59H,8,11,16-23,46H2,1-4H3,(H2,47,63)(H,51,65)(H,52,60)(H,53,64)(H,54,66)(H,55,69)(H,56,67)(H,57,68)(H,61,62)(H4,48,49,50)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
BYSKWCFHMJZUBY-POFDKVPJSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
30
H-bond acceptors
13
H-bond donors
14
Molar refractivity
251.88
TPSA
414.97

LogP / Solubility

WLOGP
-3.37
MLOGP
-2.88
XLogP3
-3.5
Consensus LogP
-3.25
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
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)
-11.03

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
7.5

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