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CAS 75513-71-2 BAM-12P molecular structure lightbox
CAS RN: 75513-71-2

BAM-12P

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Batchno.20250722 1mg / 2mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS75513-71-2
  • Purity/Analytical Methods: >99.0%
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75513-71-2 / 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

Standard CAS: 75513-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75513-71-2
Multi CAS
Yes
Molecular Formula
C62H97N21O16S
Molecular Weight
1424.600000
Exact Mass
1423.714287
InChI
InChI=1S/C62H97N21O16S/c1-34(2)50(57(96)75-33-48(87)76-42(15-9-26-72-62(68)69)58(97)83-27-10-16-45(83)56(95)81-43(59(98)99)21-22-49(88)89)82-54(93)40(14-8-25-71-61(66)67)79-52(91)39(13-7-24-70-60(64)65)78-53(92)41(23-28-100-3)80-55(94)44(30-35-11-5-4-6-12-35)77-47(86)32-73-46(85)31-74-51(90)38(63)29-36-17-19-37(84)20-18-36/h4-6,11-12,17-20,34,38-45,50,84H,7-10,13-16,21-33,63H2,1-3H3,(H,73,85)(H,74,90)(H,75,96)(H,76,87)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,93)(H,88,89)(H,98,99)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t38-,39-,40-,41-,42-,43-,44-,45-,50-/m0/s1
InChIKey
LNSYPNFYYCUMEW-ALRMXQJESA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
45
H-bond acceptors
19
H-bond donors
20
Molar refractivity
369.29
TPSA
625.36

LogP / Solubility

WLOGP
-6.24
MLOGP
-5.35
XLogP3
-6.4
Consensus LogP
-6
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.84

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
8.5

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