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CAS 1345681-58-4 4-((2S,5S)-13-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5-isopropyl-4,7-dioxo-2-(3-ureidopropyl)-8,11-dioxa-3,6-diazatridecanamido)benzyl (2-(((((S)-1-(chloromethyl)-3-(6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl)-9-methyl-2,3-dihydro-1H-benzo[e]indol-5-yl)oxy)carbonyl)(2-(2-hydroxyethoxy)ethyl)amino)ethyl)(methyl)carbamate molecular structure lightbox
CAS RN: 1345681-58-4

4-((2S,5S)-13-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-5-isopropyl-4,7-dioxo-2-(3-ureidopropyl)-8,11-dioxa-3,6-diazatridecanamido)benzyl (2-(((((S)-1-(chloromethyl)-3-(6-(4-hydroxybenzamido)imidazo[1,2-a]pyridine-2-carbonyl)-9-methyl-2,3-dihydro-1H-benzo[e]indol-5-yl)oxy)carbonyl)(2-(2-hydroxyethoxy)ethyl)amino)ethyl)(methyl)carbamate

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Batchno.20250523 10mg Out of stock Inquiry
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  • Product code: starshine_CAS1345681-58-4
  • Purity/Analytical Methods: >99.0%
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1345681-58-4 / [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

Standard CAS: 1345681-58-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1345681-58-4
Multi CAS
No
Molecular Formula
C65H75ClN12O17
Molecular Weight
1331.800000
Exact Mass
1330.506167
SMILES
CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO
InChI
InChI=1S/C65H75ClN12O17/c1-39(2)57(73-63(88)93-32-31-92-29-26-77-53(81)20-21-54(77)82)60(85)72-48(9-6-22-68-62(67)87)59(84)69-44-14-10-41(11-15-44)38-94-64(89)74(4)23-24-75(25-28-91-30-27-79)65(90)95-51-33-50-56(55-40(3)7-5-8-47(51)55)43(34-66)35-78(50)61(86)49-37-76-36-45(16-19-52(76)71-49)70-58(83)42-12-17-46(80)18-13-42/h5,7-8,10-21,33,36-37,39,43,48,57,79-80H,6,9,22-32,34-35,38H2,1-4H3,(H,69,84)(H,70,83)(H,72,85)(H,73,88)(H3,67,68,87)/t43-,48+,57+/m1/s1
InChIKey
RFQYSAASDBNNDZ-UCGHAGIGSA-N

Computed Properties

Structural Parameters

Heavy atom count
95
Aromatic heavy atom count
31
Fraction Csp3
0.37
Rotatable bonds
31
H-bond acceptors
19
H-bond donors
8
Molar refractivity
347
TPSA
373.74

LogP / Solubility

WLOGP
5.38
MLOGP
4.87
XLogP3
4.2
Consensus LogP
4.82
Log S (ESOL)
-9.68
Class (ESOL)
Insoluble
Log S (Ali)
-14.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.5
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)
-7.03

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
8

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P280, P318, P319, P405, and P501

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