[email protected]
CAS 1876450-21-3 MM 07 molecular structure lightbox
CAS RN: 1876450-21-3

MM 07

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1876450-21-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1876450-21-3 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(3S,6R,11R,14S,17S,20S)-6-amino-3,17-bis[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Standard CAS: 1876450-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1876450-21-3
Multi CAS
No
Molecular Formula
C67H106N22O14S3
Molecular Weight
1539.900000
Exact Mass
1538.742100
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)N)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CCSC)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O
InChI
InChI=1S/C67H106N22O14S3/c1-38(2)30-46-57(94)86-49(36-106-105-35-41(69)54(91)81-44(18-10-25-76-67(72)73)63(100)88-27-12-20-51(88)61(98)80-43(56(93)83-46)17-9-24-75-66(70)71)59(96)84-47(32-40-33-74-37-78-40)58(95)79-42(16-7-8-23-68)55(92)77-34-53(90)87-26-11-19-50(87)60(97)82-45(22-29-104-3)64(101)89-28-13-21-52(89)62(99)85-48(65(102)103)31-39-14-5-4-6-15-39/h4-6,14-15,33,37-38,41-52H,7-13,16-32,34-36,68-69H2,1-3H3,(H,74,78)(H,77,92)(H,79,95)(H,80,98)(H,81,91)(H,82,97)(H,83,93)(H,84,96)(H,85,99)(H,86,94)(H,102,103)(H4,70,71,75)(H4,72,73,76)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
InChIKey
RKFGCZWTURNFPN-SVENNQHVSA-N

Computed Properties

Structural Parameters

Heavy atom count
106
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
34
H-bond acceptors
21
H-bond donors
17
Molar refractivity
400.81
TPSA
569.65

LogP / Solubility

WLOGP
-4
MLOGP
-3.35
XLogP3
-5.1
Consensus LogP
-4.15
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
-14.95

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

Customers Also Viewed

Get In Touch

Contact Us