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CAS 1415329-13-3 VAL-CIT-PAB-MMAD molecular structure lightbox
CAS RN: 1415329-13-3

VAL-CIT-PAB-MMAD

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6 package records5 with current stock2 grade groups
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Batchno.20251117 25mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS1415329-13-3
  • Purity/Analytical Methods: >99.0%
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1415329-13-3 / [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

Standard CAS: 1415329-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415329-13-3
Multi CAS
No
Molecular Formula
C60H93N11O11S
Molecular Weight
1176.500000
Exact Mass
1175.677674
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C60H93N11O11S/c1-14-38(8)51(46(80-12)33-47(72)71-30-19-23-45(71)52(81-13)39(9)53(73)67-44(57-63-29-31-83-57)32-40-20-16-15-17-21-40)69(10)58(77)49(36(4)5)68-56(76)50(37(6)7)70(11)60(79)82-34-41-24-26-42(27-25-41)65-54(74)43(22-18-28-64-59(62)78)66-55(75)48(61)35(2)3/h15-17,20-21,24-27,29,31,35-39,43-46,48-52H,14,18-19,22-23,28,30,32-34,61H2,1-13H3,(H,65,74)(H,66,75)(H,67,73)(H,68,76)(H3,62,64,78)/t38-,39+,43-,44-,45-,46+,48-,49-,50-,51-,52+/m0/s1
InChIKey
GXCUHADNABTLIA-VTSYECEKSA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Aromatic heavy atom count
17
Fraction Csp3
0.62
Rotatable bonds
32
H-bond acceptors
14
H-bond donors
7
Molar refractivity
319.25
TPSA
299.05

LogP / Solubility

WLOGP
5.75
MLOGP
5.18
XLogP3
5.6
Consensus LogP
5.51
Log S (ESOL)
-8.8
Class (ESOL)
Insoluble
Log S (Ali)
-13.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.81

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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