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CAS 1435893-78-9 NoxA1ds molecular structure lightbox
CAS RN: 1435893-78-9

NoxA1ds

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  • Product code: starshine_CAS1435893-78-9
  • Purity/Analytical Methods: >99.0%
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1435893-78-9 / (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Standard CAS: 1435893-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1435893-78-9
Multi CAS
No
Molecular Formula
C50H88N14O15
Molecular Weight
1125.300000
Exact Mass
1124.655358
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C50H88N14O15/c1-25(2)22-33(44(73)55-24-36(65)58-31(14-9-11-19-51)45(74)56-28(7)42(71)59-32(15-10-12-20-52)46(75)62-39(26(3)4)41(54)70)60-43(72)29(8)57-47(76)34(23-38(68)69)61-49(78)40(27(5)6)63-48(77)35-16-13-21-64(35)50(79)30(53)17-18-37(66)67/h25-35,39-40H,9-24,51-53H2,1-8H3,(H2,54,70)(H,55,73)(H,56,74)(H,57,76)(H,58,65)(H,59,71)(H,60,72)(H,61,78)(H,62,75)(H,63,77)(H,66,67)(H,68,69)/t28-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1
InChIKey
DHBOJLLJKHKZGT-XTGVMIFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Fraction Csp3
0.74
Rotatable bonds
37
H-bond acceptors
16
H-bond donors
15
Molar refractivity
285.77
TPSA
477.96

LogP / Solubility

WLOGP
-4.22
MLOGP
-3.6
XLogP3
-7.2
Consensus LogP
-5.01
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.91
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)
-12.58

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
9

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