CAS RN: 23815-87-4
H-ARG-PRO-PRO-GLY-PHE-SER-PRO-OH ACETATE SALT
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS23815-87-4
- Purity/Analytical Methods: >99.0%
23815-87-4 / (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
23815-87-4
Multi CAS
No
Molecular Formula
C35H52N10O9
Molecular Weight
756.800000
Exact Mass
756.391873
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O
InChI
InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
CRROPKNGCGVIOG-QCOJBMJGSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
8
Molar refractivity
193.83
TPSA
296.18
LogP / Solubility
WLOGP
-3.25
MLOGP
-2.8
XLogP3
-4.7
Consensus LogP
-3.58
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
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)
-9.65
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
7.5
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