NPASS drugs

Drug Information

Drug ID:	NPD6534
Drug Name:	Idarubicin Hydrochloride
Molecular Formula:	C26H27NO9.ClH
Canonical SMILES:	O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C.Cl
Standard InCHI:	InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1
Standard InCHIKey:	JVHPTYWUBOQMBP-RVFAQHLVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6534

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	211
0.1-0.2	960
0.2-0.3	2356
0.3-0.4	5682
0.4-0.5	7084
0.5-0.6	5604
0.6-0.7	6024
0.7-0.8	2866
0.8-0.85	81
0.85-0.9	15
0.9-0.95	2
0.95-1	5

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	0.9718	NPC261012
High Similarity	0.9718	NPC109403
High Similarity	0.9718	NPC314738
High Similarity	0.9605	NPC315351
High Similarity	0.9605	NPC316412
High Similarity	0.9121	NPC42286
High Similarity	0.9071	NPC313274
High Similarity	0.8936	NPC315889
High Similarity	0.8914	NPC478021
High Similarity	0.8902	NPC478020

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Drug Structure

NPD6534 OpenBabel08211710072D 43 46 0 0 1 0 0 0 0 0999 V2000 3.0981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -8.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -8.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -7.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.2321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0622 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -3.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -3.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1603 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.2321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -4.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 -1.0199 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 1 1 6 0 0 0 10 21 1 0 0 0 0 10 35 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 2 0 0 0 0 15 21 1 0 0 0 0 15 27 1 6 0 0 0 16 18 1 0 0 0 0 16 36 1 1 0 0 0 17 35 1 0 0 0 0 17 36 1 1 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 6 0 0 0 22 30 2 0 0 0 0 23 31 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 11 1 6 0 0 0 26 34 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 29 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	497.17
ALogP	-3.695
MLogP	3.22
XLogP	-0.205
HDA	8
HBD	5
Rotatable Bonds	10
TPSA	176.61
RO5 Violation	0