CAS RN: 2055896-98-3
MC-Val-Cit-PAB-duocarmycin
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260506 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS2055896-98-3
- Purity/Analytical Methods: >99.0%
2055896-98-3 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl]-dimethylazanium chloride
Basic Information
CAS
2055896-98-3
Multi CAS
No
Molecular Formula
C54H65Cl2N9O9
Molecular Weight
1055.100000
Exact Mass
1053.428230
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)C[N+](C)(C)CCOC2=CC3=C(C=C2)NC(=C3)C(=O)N4C[C@H](C5=C4C=C(C6=CC=CC=C65)O)CCl)NC(=O)CCCCCN7C(=O)C=CC7=O.[Cl-]
InChI
InChI=1S/C54H64ClN9O9.ClH/c1-33(2)50(61-46(66)14-6-5-9-24-62-47(67)21-22-48(62)68)52(70)60-42(13-10-23-57-54(56)72)51(69)58-37-17-15-34(16-18-37)32-64(3,4)25-26-73-38-19-20-41-35(27-38)28-43(59-41)53(71)63-31-36(30-55)49-40-12-8-7-11-39(40)45(65)29-44(49)63;/h7-8,11-12,15-22,27-29,33,36,42,50H,5-6,9-10,13-14,23-26,30-32H2,1-4H3,(H7-,56,57,58,59,60,61,65,66,69,70,71,72);1H/t36-,42+,50+;/m1./s1
InChIKey
UNCKJRMATSMWHA-QMUBXYOZSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
25
Fraction Csp3
0.39
Rotatable bonds
24
H-bond acceptors
9
H-bond donors
7
Molar refractivity
280.14
TPSA
245.36
LogP / Solubility
WLOGP
3.17
MLOGP
2.89
XLogP3
3.17
Consensus LogP
3.08
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.03
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)
-6.91
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
7.5
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