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CAS 189691-06-3 Bremelanotide molecular structure lightbox
CAS RN: 189691-06-3

Bremelanotide

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  • Product code: starshine_CAS189691-06-3
  • Purity/Analytical Methods: >99.0%
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189691-06-3 / (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

Standard CAS: 189691-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
189691-06-3
Multi CAS
No
Molecular Formula
C50H68N14O10
Molecular Weight
1025.200000
Exact Mass
1024.524284
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C
InChI
InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
InChIKey
FFHBJDQSGDNCIV-MFVUMRCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
20
Fraction Csp3
0.46
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
13
Molar refractivity
272.18
TPSA
378.97

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.47
XLogP3
0.7
Consensus LogP
-0.14
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
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)
-9.43

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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