CAS RN: 1844830-65-4
c(phg-isoDGR-(NMe)k)
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- Product code: starshine_CAS1844830-65-4
- Purity/Analytical Methods: >99.0%
1844830-65-4 / (5S,8R,11R,14S)-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,16-pentaoxo-11-phenyl-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
Basic Information
CAS
1844830-65-4
Multi CAS
No
Molecular Formula
C27H41N9O7
Molecular Weight
603.700000
Exact Mass
603.312895
SMILES
CN1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C1=O)CCCN=C(N)N)C(=O)O)C2=CC=CC=C2)CCCCN
InChI
InChI=1S/C27H41N9O7/c1-36-19(11-5-6-12-28)23(39)35-22(16-8-3-2-4-9-16)24(40)34-18(26(42)43)14-20(37)32-15-21(38)33-17(25(36)41)10-7-13-31-27(29)30/h2-4,8-9,17-19,22H,5-7,10-15,28H2,1H3,(H,32,37)(H,33,38)(H,34,40)(H,35,39)(H,42,43)(H4,29,30,31)/t17-,18-,19+,22+/m0/s1
InChIKey
PMBSPGRUJJJNPQ-PSHVLCQKSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
8
Molar refractivity
155.82
TPSA
264.43
LogP / Solubility
WLOGP
-2.57
MLOGP
-2.22
XLogP3
-4.8
Consensus LogP
-3.2
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-8.23
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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