ID: ALA613834
Type: CELL-LINE
Organism: Homo sapiens
Species Group: Homo sapiens
Name: SK-BR-3
Description: SK-BR-3 (Breast adenocarcinoma)
Source tissue: Breast adenocarcinoma
Source Organism: Homo sapiens
Source Tax ID: 9606
Cell Line Ontology: CLO_0009034
Experimental Factor Ontology: EFO_0001236
Cellosaurus: CVCL_0033
LiNCS Project: LCL-1475
Name | Specifications | Species reactivity | species | Application | View Details |
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Name:
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-(3-amino-propylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester
Mol. Formula:
C31H46N4O8
M.W.:
602.73
Type:
Small molecule
AlogP:
1.70
Polar Surface Area:
192.30
HBA:
10
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.16
Name:
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-bromo-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester
Mol. Formula:
C29H39BrN2O9
M.W.:
639.54
Type:
Small molecule
AlogP:
3.13
Polar Surface Area:
163.48
HBA:
9
HBD:
3
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.31
Name:
Carbamic acid (3E,5Z,9E)-(7S,8S,11S,12R,13S,15R)-22-tert-butyl-12-hydroxy-7,13,18-trimethoxy-3,9,11,15-tetramethyl-2,19,25-trioxo-1,22-diaza-tricyclo[15.6.2.0*20,24*]pentacosa-3,5,9,17,20(24)-pentaen-8-yl ester
Mol. Formula:
C35H51N3O9
M.W.:
657.80
Type:
Small molecule
AlogP:
3.56
Polar Surface Area:
157.93
HBA:
10
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.34
Name:
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-{[(E)-4-methyl-piperazin-1-ylimino]-methyl}-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester
Mol. Formula:
C35H51N5O9
M.W.:
685.82
Type:
Small molecule
AlogP:
2.01
Polar Surface Area:
182.32
HBA:
12
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.21
Name:
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-diethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,6,10,18,20,22-heptaen-9-yl ester
Mol. Formula:
C34H49N7O7
M.W.:
667.81
Type:
Small molecule
AlogP:
2.58
Polar Surface Area:
198.32
HBA:
10
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.13
Name:
Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-dimethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,10,18,20,22-hexaen-9-yl ester
Mol. Formula:
C32H47N7O7
M.W.:
641.77
Type:
Small molecule
AlogP:
2.02
Polar Surface Area:
198.32
HBA:
10
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.13
Name:
Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-21-(N',N''-dimethyl-guanidino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,6,10,18,20,22-heptaen-9-yl ester
Mol. Formula:
C32H45N7O7
M.W.:
639.75
Type:
Small molecule
AlogP:
1.80
Polar Surface Area:
198.32
HBA:
10
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.13
Name:
Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-21-[(azetidine-1-carboximidoyl)-amino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-2,20,22-triaza-tricyclo[16.6.1.0*19,23*]pentacosa-1(24),4,10,18,20,22-hexaen-9-yl ester
Mol. Formula:
C33H47N7O7
M.W.:
653.78
Type:
Small molecule
AlogP:
2.25
Polar Surface Area:
203.52
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.15
Name:
Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-19-(3-amino-azetidin-1-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester
Mol. Formula:
C31H46N4O8
M.W.:
602.73
Type:
Small molecule
AlogP:
1.63
Polar Surface Area:
183.51
HBA:
10
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.27
Name:
Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-19-(2-hydroxy-ethylamino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester
Mol. Formula:
C30H45N3O9
M.W.:
591.70
Type:
Small molecule
AlogP:
1.57
Polar Surface Area:
186.51
HBA:
10
HBD:
5
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.22