NPASS drugs

Drug Information

Drug ID:	NPD584
Drug Name:	Dexrazoxane
Molecular Formula:	C11H16N4O4
Canonical SMILES:	OC1=NC(=O)CN(C1)C[C@@H](N1CC(=NC(=O)C1)O)C
Standard InCHI:	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1
Standard InCHIKey:	BMKDZUISNHGIBY-ZETCQYMHSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD584

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	99
0.1-0.2	24084
0.2-0.3	5211
0.3-0.4	1156
0.4-0.5	271
0.5-0.6	57
0.6-0.7	12
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6716	NPC128005
Remote Similarity	0.6716	NPC84182
Remote Similarity	0.6515	NPC243964
Remote Similarity	0.6479	NPC76297
Remote Similarity	0.6479	NPC196007
Remote Similarity	0.6479	NPC214532
Remote Similarity	0.6301	NPC256312
Remote Similarity	0.6301	NPC209156
Remote Similarity	0.6301	NPC266888
Remote Similarity	0.6301	NPC161774
Remote Similarity	0.6081	NPC126186
Remote Similarity	0.6027	NPC470781
Remote Similarity	0.5926	NPC25237
Remote Similarity	0.5921	NPC470782
Remote Similarity	0.5897	NPC312315
Remote Similarity	0.5821	NPC326633
Remote Similarity	0.575	NPC470783
Remote Similarity	0.5696	NPC31756
Remote Similarity	0.5679	NPC84128
Remote Similarity	0.5679	NPC53858
Remote Similarity	0.5679	NPC284456
Remote Similarity	0.5625	NPC476156
Remote Similarity	0.5625	NPC476243
Remote Similarity	0.5625	NPC476137
Remote Similarity	0.5625	NPC476117

Drug Structure

NPD584 OpenBabel08201723202D 21 22 0 0 1 0 0 0 0 0999 V2000 -2.5981 2.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -0.0000 0.0000 C 0 0 0 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 -2.5981 -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 0 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 1 1 6 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003480; DAP000649
DrugBank	DB00380
ChEMBL	CHEMBL1738
IUPHAR/BPS	7330
PharmaGKB	PA449259
KEGG Drug
PubChem CID	71384
ChEBI	50223
CAS Number	24584-09-6

Drug Properties

Molecular Weight	268.12
ALogP	-2.4709
MLogP	1.79
XLogP	-1.3
HDA	8
HBD	2
Rotatable Bonds	6
TPSA	105.8
RO5 Violation	0