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CAS 180977-44-0 GGTI-298 molecular structure lightbox
CAS RN: 180977-44-0

GGTI-298

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS180977-44-0
  • Purity/Analytical Methods: >99.0%
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180977-44-0 / methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

Standard CAS: 180977-44-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180977-44-0
Multi CAS
No
Molecular Formula
C27H33N3O3S
Molecular Weight
479.600000
Exact Mass
479.224263
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
InChIKey
XVWPFYDMUFBHBF-CLOONOSVSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
142.43
TPSA
93.45

LogP / Solubility

WLOGP
4.49
MLOGP
3.99
XLogP3
5.1
Consensus LogP
4.53
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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