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CAS 1491152-26-1 mDPR-Val-Cit-PAB-MMAE molecular structure lightbox
CAS RN: 1491152-26-1

mDPR-Val-Cit-PAB-MMAE

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250207 1mg In stock Shanghai Inquiry
Batchno.20250828 1mg / 5mg Out of stock 15 business days Inquiry
Batchno.20260505 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1491152-26-1
  • Purity/Analytical Methods: >99.0%
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1491152-26-1 / [4-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

Standard CAS: 1491152-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1491152-26-1
Multi CAS
No
Molecular Formula
C65H100N12O15
Molecular Weight
1289.600000
Exact Mass
1288.743111
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](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CN)N4C(=O)C=CC4=O
InChI
InChI=1S/C65H100N12O15/c1-15-39(8)55(48(90-13)33-51(80)76-32-20-24-46(76)57(91-14)40(9)58(82)69-41(10)56(81)43-21-17-16-18-22-43)74(11)63(87)53(37(4)5)73-62(86)54(38(6)7)75(12)65(89)92-35-42-25-27-44(28-26-42)70-59(83)45(23-19-31-68-64(67)88)71-61(85)52(36(2)3)72-60(84)47(34-66)77-49(78)29-30-50(77)79/h16-18,21-22,25-30,36-41,45-48,52-57,81H,15,19-20,23-24,31-35,66H2,1-14H3,(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,86)(H3,67,68,88)/t39-,40+,41+,45-,46-,47-,48+,52-,53-,54-,55-,56+,57+/m0/s1
InChIKey
QJDGTZXZKQAVTL-IIMIZLLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
92
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
35
H-bond acceptors
16
H-bond donors
9
Molar refractivity
342.9
TPSA
372.87

LogP / Solubility

WLOGP
2.84
MLOGP
2.63
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-12.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.6
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)
-8.57

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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