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CAS 219639-75-5 PMX 53 molecular structure lightbox
CAS RN: 219639-75-5

PMX 53

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5 package records2 with current stock2 grade groups
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Batchno.20260503 1mg / 5mg Out of stock 8-10 business days Inquiry
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Batchno.20260325 25mg In stock Shanghai Inquiry
Batchno.20251001 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS219639-75-5
  • Purity/Analytical Methods: >99.0%
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219639-75-5 / (2S)-2-acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

Standard CAS: 219639-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219639-75-5
Multi CAS
No
Molecular Formula
C47H65N11O7
Molecular Weight
896.100000
Exact Mass
895.506843
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N
InChI
InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1
InChIKey
YOKBGCTZYPOSQM-HPSWDUTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
15
Fraction Csp3
0.53
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
9
Molar refractivity
245.56
TPSA
275.1

LogP / Solubility

WLOGP
1.32
MLOGP
1.25
XLogP3
3.3
Consensus LogP
1.96
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.25

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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