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CAS 249537-73-3 H-MET-ALA-GLY-PRO-HIS-PRO-VAL-ILE-VAL-ILE-THR-GLY-PRO-HIS-GLU-GLU-OH molecular structure lightbox
CAS RN: 249537-73-3

H-MET-ALA-GLY-PRO-HIS-PRO-VAL-ILE-VAL-ILE-THR-GLY-PRO-HIS-GLU-GLU-OH

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7 package records2 with current stock2 grade groups
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Batchno.20250511 5mg Out of stock 5-7 business days Inquiry
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Batchno.20250424 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS249537-73-3
  • Purity/Analytical Methods: >99.0%
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249537-73-3 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Standard CAS: 249537-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249537-73-3
Multi CAS
No
Molecular Formula
C75H118N20O22S
Molecular Weight
1683.900000
Exact Mass
1682.845027
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C75H118N20O22S/c1-12-39(7)59(90-70(111)57(37(3)4)88-68(109)52-19-16-27-95(52)74(115)49(30-44-32-78-36-82-44)87-67(108)51-18-15-26-94(51)53(97)33-79-62(103)41(9)83-63(104)45(76)24-28-118-11)72(113)89-58(38(5)6)71(112)91-60(40(8)13-2)73(114)92-61(42(10)96)69(110)80-34-54(98)93-25-14-17-50(93)66(107)86-48(29-43-31-77-35-81-43)65(106)84-46(20-22-55(99)100)64(105)85-47(75(116)117)21-23-56(101)102/h31-32,35-42,45-52,57-61,96H,12-30,33-34,76H2,1-11H3,(H,77,81)(H,78,82)(H,79,103)(H,80,110)(H,83,104)(H,84,106)(H,85,105)(H,86,107)(H,87,108)(H,88,109)(H,89,113)(H,90,111)(H,91,112)(H,92,114)(H,99,100)(H,101,102)(H,116,117)/t39-,40-,41-,42+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-/m0/s1
InChIKey
QPMHUXBSHGAVGD-MCDIZDEASA-N

Computed Properties

Structural Parameters

Heavy atom count
118
Aromatic heavy atom count
10
Fraction Csp3
0.68
Rotatable bonds
48
H-bond acceptors
23
H-bond donors
19
Molar refractivity
422.41
TPSA
625.64

LogP / Solubility

WLOGP
-4.33
MLOGP
-3.63
XLogP3
-3.6
Consensus LogP
-3.85
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.77
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)
-16.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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