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CAS 1313027-43-8 MM 54 molecular structure lightbox
CAS RN: 1313027-43-8

MM 54

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  • Product code: starshine_CAS1313027-43-8
  • Purity/Analytical Methods: >99.0%
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1313027-43-8 / (3S,6R,11R,14S,17S,20S)-6-[[(2S)-2-[[(2S)-6-amino-2-[[(3S,6R,11R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid

Standard CAS: 1313027-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313027-43-8
Multi CAS
No
Molecular Formula
C70H121N29O15S4
Molecular Weight
1737.200000
Exact Mass
1735.847979
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC4=O)CCCN=C(N)N)CCCN=C(N)N)CC(C)C)C(=O)O
InChI
InChI=1S/C70H121N29O15S4/c1-36(2)27-45-57(104)95-48(32-116-115-31-39(72)53(100)90-43(16-9-23-84-69(77)78)64(111)98-25-11-18-51(98)62(109)88-41(55(102)92-45)14-7-21-82-67(73)74)60(107)87-40(13-5-6-20-71)54(101)94-47(29-38-30-81-35-86-38)59(106)96-49-33-117-118-34-50(66(113)114)97-58(105)46(28-37(3)4)93-56(103)42(15-8-22-83-68(75)76)89-63(110)52-19-12-26-99(52)65(112)44(91-61(49)108)17-10-24-85-70(79)80/h30,35-37,39-52H,5-29,31-34,71-72H2,1-4H3,(H,81,86)(H,87,107)(H,88,109)(H,89,110)(H,90,100)(H,91,108)(H,92,102)(H,93,103)(H,94,101)(H,95,104)(H,96,106)(H,97,105)(H,113,114)(H4,73,74,82)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKey
BMJYNYGARUVBJU-CSRTWURCSA-N

Computed Properties

Structural Parameters

Heavy atom count
118
Aromatic heavy atom count
5
Fraction Csp3
0.7
Rotatable bonds
33
H-bond acceptors
25
H-bond donors
23
Molar refractivity
449.9
TPSA
736.34

LogP / Solubility

WLOGP
-7.1
MLOGP
-6.06
XLogP3
-8.9
Consensus LogP
-7.35
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.02
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)
-18.35

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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