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CAS 1789738-04-0 Cp40 TFA molecular structure lightbox
CAS RN: 1789738-04-0

Cp40 TFA

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Batchno.20251009 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1789738-04-0
  • Purity/Analytical Methods: >99.0%
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1789738-04-0 / 2-[(7S,10S,13S,22S,34R)-34-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13,17-dimethyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid;2,2,2-trifluoroacetic acid

Standard CAS: 1789738-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1789738-04-0
Multi CAS
No
Molecular Formula
C85H118F3N23O20S2
Molecular Weight
1903.100000
Exact Mass
1901.831700
SMILES
CC[C@H](C)[C@@H](C(=O)N)N(C)C(=O)C1CSSC[C@@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC2=CN=CN2)C)C)CC3=CNC4=CC=CC=C43)CC(=O)O)CCC(=O)N)CC5=CN(C6=CC=CC=C65)C)C(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC7=CC=C(C=C7)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C83H117N23O18S2.C2HF3O2/c1-11-43(5)68(103-72(114)53(84)30-46-23-25-50(107)26-24-46)80(122)100-61-39-125-126-40-62(82(124)106(10)69(70(86)112)44(6)12-2)101-73(115)55(21-17-29-90-83(87)88)94-76(118)58(33-49-36-89-41-92-49)96-71(113)45(7)93-65(109)38-105(9)81(123)60(31-47-35-91-54-20-15-13-18-51(47)54)99-77(119)59(34-66(110)111)97-74(116)56(27-28-64(85)108)95-75(117)57(98-79(121)67(42(3)4)102-78(61)120)32-48-37-104(8)63-22-16-14-19-52(48)63;3-2(4,5)1(6)7/h13-16,18-20,22-26,35-37,41-45,53,55-62,67-69,91,107H,11-12,17,21,27-34,38-40,84H2,1-10H3,(H2,85,108)(H2,86,112)(H,89,92)(H,93,109)(H,94,118)(H,95,117)(H,96,113)(H,97,116)(H,98,121)(H,99,119)(H,100,122)(H,101,115)(H,102,120)(H,103,114)(H,110,111)(H4,87,88,90);(H,6,7)/t43?,44-,45-,53+,55-,56?,57?,58-,59-,60?,61-,62?,67?,68-,69-;/m0./s1
InChIKey
GDSMXERXVAAZHM-GQPSZVCTSA-N

Computed Properties

Structural Parameters

Heavy atom count
133
Aromatic heavy atom count
29
Fraction Csp3
0.49
Rotatable bonds
29
H-bond acceptors
24
H-bond donors
22
Molar refractivity
483.19
TPSA
679.05

LogP / Solubility

WLOGP
-1.41
MLOGP
-1.04
XLogP3
-1.41
Consensus LogP
-1.29
Log S (ESOL)
-9
Class (ESOL)
Insoluble
Log S (Ali)
-14.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.33

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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