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CAS 149155-45-3 CREBtide molecular structure lightbox
CAS RN: 149155-45-3

CREBtide

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250820 10mg In stock Shanghai Inquiry
Batchno.20250919 1mg / 5mg Out of stock 15 business days Inquiry
Batchno.20250407 25mg In stock Shanghai Inquiry
Batchno.20251010 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS149155-45-3
  • Purity/Analytical Methods: >99.0%
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149155-45-3 / (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

Standard CAS: 149155-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149155-45-3
Multi CAS
No
Molecular Formula
C73H129N29O19
Molecular Weight
1717.000000
Exact Mass
1716.001953
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C73H129N29O19/c1-5-39(4)55(101-60(112)46(25-26-54(106)107)94-58(110)44(16-9-29-87-70(78)79)92-57(109)43(15-8-28-86-69(76)77)91-56(108)42(75)14-6-7-27-74)66(118)98-49(34-38(2)3)61(113)99-51(36-103)63(115)93-45(17-10-30-88-71(80)81)59(111)95-47(18-11-31-89-72(82)83)67(119)102-33-13-20-53(102)65(117)100-52(37-104)64(116)97-50(35-40-21-23-41(105)24-22-40)62(114)96-48(68(120)121)19-12-32-90-73(84)85/h21-24,38-39,42-53,55,103-105H,5-20,25-37,74-75H2,1-4H3,(H,91,108)(H,92,109)(H,93,115)(H,94,110)(H,95,111)(H,96,114)(H,97,116)(H,98,118)(H,99,113)(H,100,117)(H,101,112)(H,106,107)(H,120,121)(H4,76,77,86)(H4,78,79,87)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)/t39-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-/m0/s1
InChIKey
QKXYCULATRFTIQ-KPXMCYQPSA-N

Computed Properties

Structural Parameters

Heavy atom count
121
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
59
H-bond acceptors
24
H-bond donors
28
Molar refractivity
445.81
TPSA
849.74

LogP / Solubility

WLOGP
-9.99
MLOGP
-8.61
XLogP3
-13
Consensus LogP
-10.53
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
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)
-20.29

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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