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CAS 141136-84-7 FLLRN molecular structure lightbox
CAS RN: 141136-84-7

FLLRN

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Batchno.20250102 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS141136-84-7
  • Purity/Analytical Methods: >99.0%
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141136-84-7 / (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid

Standard CAS: 141136-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141136-84-7
Multi CAS
No
Molecular Formula
C31H51N9O7
Molecular Weight
661.800000
Exact Mass
661.391145
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C31H51N9O7/c1-17(2)13-22(38-26(42)20(32)15-19-9-6-5-7-10-19)29(45)39-23(14-18(3)4)28(44)37-21(11-8-12-36-31(34)35)27(43)40-24(30(46)47)16-25(33)41/h5-7,9-10,17-18,20-24H,8,11-16,32H2,1-4H3,(H2,33,41)(H,37,44)(H,38,42)(H,39,45)(H,40,43)(H,46,47)(H4,34,35,36)/t20-,21-,22-,23-,24-/m0/s1
InChIKey
WBNIBLBGDVPFOO-LSBAASHUSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
9
Molar refractivity
176.11
TPSA
287.21

LogP / Solubility

WLOGP
-1.4
MLOGP
-1.18
XLogP3
-2.5
Consensus LogP
-1.69
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

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)
-7.75

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
6.5

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