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CAS 1639351-92-0 Mc-Val-Cit-PAB-Cl molecular structure lightbox
CAS RN: 1639351-92-0

Mc-Val-Cit-PAB-Cl

  • Product code: SSC-071527
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1639351-92-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1639351-92-0 / N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

Standard CAS: 1639351-92-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1639351-92-0
Multi CAS
No
Molecular Formula
C28H39ClN6O6
Molecular Weight
591.100000
Exact Mass
590.261961
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CCl)NC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C28H39ClN6O6/c1-18(2)25(34-22(36)8-4-3-5-16-35-23(37)13-14-24(35)38)27(40)33-21(7-6-15-31-28(30)41)26(39)32-20-11-9-19(17-29)10-12-20/h9-14,18,21,25H,3-8,15-17H2,1-2H3,(H,32,39)(H,33,40)(H,34,36)(H3,30,31,41)/t21-,25-/m0/s1
InChIKey
TUMQZNBKSWFFAZ-OFVILXPXSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
6
H-bond donors
5
Molar refractivity
154.48
TPSA
179.8

LogP / Solubility

WLOGP
1.92
MLOGP
1.74
XLogP3
1.3
Consensus LogP
1.65
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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