NPASS drugs

Drug Information

Drug ID:	NPD6213
Drug Name:	Amrubicin
Molecular Formula:	C25H25NO9
Canonical SMILES:	O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
Standard InCHI:	InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
Standard InCHIKey:	VJZITPJGSQKZMX-XDPRQOKASA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6213

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	238
0.1-0.2	1023
0.2-0.3	2410
0.3-0.4	6132
0.4-0.5	7160
0.5-0.6	5970
0.6-0.7	6570
0.7-0.8	1332
0.8-0.85	48
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8703	NPC315351
High Similarity	0.8703	NPC316412
High Similarity	0.861	NPC261012
High Similarity	0.861	NPC109403
High Similarity	0.861	NPC314738
High Similarity	0.8523	NPC478020
High Similarity	0.8523	NPC478022
Intermediate Similarity	0.836	NPC42286
Intermediate Similarity	0.8333	NPC478021
Intermediate Similarity	0.8316	NPC313274

Showing 1 to 10 of 200 entries

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Drug Structure

NPD6213 OpenBabel08211709092D 41 45 0 0 1 0 0 0 0 0999 V2000 -1.6730 3.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9239 3.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 4.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 2.7739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 4.3741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 6 0 0 0 15 29 1 6 0 0 0 16 18 1 0 0 0 0 16 35 1 1 0 0 0 17 34 1 0 0 0 0 17 35 1 1 0 0 0 18 24 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 10 1 6 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06263
ChEMBL	CHEMBL1186894
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135779
CAS Number	110267-81-7

Drug Properties

Molecular Weight	483.15
ALogP	-3.6843
MLogP	3.11
XLogP	-0.665
HDA	8
HBD	5
Rotatable Bonds	9
TPSA	176.61
RO5 Violation	0