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CAS 192387-38-5 NEUROPEPTIDE AF (HUMAN) molecular structure lightbox
CAS RN: 192387-38-5

NEUROPEPTIDE AF (HUMAN)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS192387-38-5
  • Purity/Analytical Methods: >99.0%
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192387-38-5 / (4S)-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Standard CAS: 192387-38-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192387-38-5
Multi CAS
No
Molecular Formula
C90H132N26O25
Molecular Weight
1978.200000
Exact Mass
1976.985694
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N
InChI
InChI=1S/C90H132N26O25/c1-45(2)34-60(105-72(123)42-101-77(129)56(28-31-73(124)125)104-71(122)41-100-75(127)47(5)91)82(134)113-64(39-70(94)121)85(137)115-65(43-117)86(138)107-57(26-29-68(92)119)80(132)111-62(37-51-20-12-9-13-21-51)83(135)112-63(38-52-40-99-54-23-15-14-22-53(52)54)84(136)114-66(44-118)87(139)110-61(35-46(3)4)81(133)102-48(6)76(128)103-49(7)89(141)116-33-17-25-67(116)88(140)108-58(27-30-69(93)120)79(131)106-55(24-16-32-98-90(96)97)78(130)109-59(74(95)126)36-50-18-10-8-11-19-50/h8-15,18-23,40,45-49,55-67,99,117-118H,16-17,24-39,41-44,91H2,1-7H3,(H2,92,119)(H2,93,120)(H2,94,121)(H2,95,126)(H,100,127)(H,101,129)(H,102,133)(H,103,128)(H,104,122)(H,105,123)(H,106,131)(H,107,138)(H,108,140)(H,109,130)(H,110,139)(H,111,132)(H,112,135)(H,113,134)(H,114,136)(H,115,137)(H,124,125)(H4,96,97,98)/t47-,48-,49-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChIKey
DYSIROANKWMSGC-KWFINLGMSA-N

Computed Properties

Structural Parameters

Heavy atom count
141
Aromatic heavy atom count
21
Fraction Csp3
0.52
Rotatable bonds
61
H-bond acceptors
26
H-bond donors
28
Molar refractivity
504.04
TPSA
839.74

LogP / Solubility

WLOGP
-9.31
MLOGP
-7.98
XLogP3
-8.2
Consensus LogP
-8.5
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-9.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.11
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)
-21.4

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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