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CAS 1607799-13-2 Bremelanotide acetate molecular structure lightbox
CAS RN: 1607799-13-2

Bremelanotide acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250814 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1607799-13-2
  • Purity/Analytical Methods: >99.0%
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1607799-13-2 / (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;acetic acid

Standard CAS: 1607799-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1607799-13-2
Multi CAS
No
Molecular Formula
C52H72N14O12
Molecular Weight
1085.200000
Exact Mass
1084.545414
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.CC(=O)O
InChI
InChI=1S/C50H68N14O10.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t35-,36-,37-,38+,39-,40-,41-;/m0./s1
InChIKey
MAYUSRUHXFWITM-GBRHMYBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Aromatic heavy atom count
20
Fraction Csp3
0.46
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
14
Molar refractivity
285.49
TPSA
416.27

LogP / Solubility

WLOGP
-0.56
MLOGP
-0.38
XLogP3
-0.56
Consensus LogP
-0.5
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
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)
-9.74

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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