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CAS 35115-60-7 BPP 9A molecular structure lightbox
CAS RN: 35115-60-7

BPP 9A

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  • Product code: starshine_CAS35115-60-7
  • Purity/Analytical Methods: >99.0%
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35115-60-7 / 1-[1-[2-[[5-amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 35115-60-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35115-60-7
Multi CAS
Yes
Molecular Formula
C53H76N14O12
Molecular Weight
1101.300000
Exact Mass
1100.576714
InChI
InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKey
UUUHXMGGBIUAPW-CSCXCSGISA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
24
H-bond acceptors
12
H-bond donors
10
Molar refractivity
285.26
TPSA
387.32

LogP / Solubility

WLOGP
-1.66
MLOGP
-1.35
XLogP3
-0.9
Consensus LogP
-1.3
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
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)
-10.61

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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