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NB-506 ID: ALA2074831
Cas Number: 151069-12-4
PubChem CID: 9915861
Max Phase: Preclinical
Molecular Formula: C27H22N4O10
Molecular Weight: 562.49
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=CNN1C(=O)c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C1=O
Standard InChI: InChI=1S/C27H22N4O10/c32-7-13-22(36)23(37)24(38)27(41-13)30-20-10(4-2-6-12(20)35)15-17-16(25(39)31(26(17)40)28-8-33)14-9-3-1-5-11(34)18(9)29-19(14)21(15)30/h1-6,8,13,22-24,27,29,32,34-38H,7H2,(H,28,33)/t13-,22-,23+,24-,27-/m1/s1
Standard InChI Key: WHTCLLAVOBBKHK-ISCYQWKGSA-N
Molfile:
RDKit 2D
41 47 0 0 0 0 0 0 0 0999 V2000
1.8268 5.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 6.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 6.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 5.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 5.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 5.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 7.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 7.9358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 7.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 8.7608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 9.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 8.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 7.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 7.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 4.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 4.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 5.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 4.6242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7200 4.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 5.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2977 6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 4.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 4.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 3.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 3.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 2.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 0.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 1.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 3.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 4 2 0
5 6 2 0
2 9 1 0
2 3 1 0
3 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
9 13 2 0
7 14 2 0
5 15 1 0
4 5 1 0
4 17 1 0
15 16 1 0
6 18 1 0
1 6 1 0
1 20 1 0
18 19 1 0
24 16 1 0
16 17 2 0
17 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
28 19 2 0
19 20 1 0
20 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
24 29 1 0
28 30 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 31 1 0
32 15 1 1
34 37 1 1
37 38 1 0
35 39 1 6
36 40 1 1
31 41 1 6
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 562.49Molecular Weight (Monoisotopic): 562.1336AlogP: 0.07#Rotatable Bonds: 4Polar Surface Area: 217.81Molecular Species: NEUTRALHBA: 11HBD: 8#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 8#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.01CX Basic pKa: ┄CX LogP: -0.51CX LogD: -0.52Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.11Np Likeness Score: 1.02
References 1. Komatani H, Kotani H, Hara Y, Nakagawa R, Matsumoto M, Arakawa H, Nishimura S.. (2001) Identification of breast cancer resistant protein/mitoxantrone resistance/placenta-specific, ATP-binding cassette transporter as a transporter of NB-506 and J-107088, topoisomerase I inhibitors with an indolocarbazole structure., 61 (1): [PMID:11306452 ]