NPASS drugs

Drug Information

Drug ID:	NPD6438
Drug Name:	Deferoxamine
Molecular Formula:	C25H48N6O8
Canonical SMILES:	NCCCCCN(C(=O)CCC(=NCCCCCN(C(=O)CCC(=NCCCCCN(C(=O)C)O)O)O)O)O
Standard InCHI:	InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
Standard InCHIKey:	UBQYURCVBFRUQT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6438

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	104
0.1-0.2	16640
0.2-0.3	11956
0.3-0.4	1589
0.4-0.5	455
0.5-0.6	128
0.6-0.7	10
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	3
0.95-1	2

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
High Similarity	1.0	NPC262615
High Similarity	0.9516	NPC250953
High Similarity	0.9153	NPC292299
High Similarity	0.9153	NPC34838
High Similarity	0.9	NPC263207
Intermediate Similarity	0.8333	NPC306696
Intermediate Similarity	0.7576	NPC105297
Intermediate Similarity	0.7353	NPC128559
Remote Similarity	0.6543	NPC53858
Remote Similarity	0.6543	NPC84128
Remote Similarity	0.6143	NPC321536
Remote Similarity	0.6143	NPC216415
Remote Similarity	0.6143	NPC476537
Remote Similarity	0.6061	NPC471131
Remote Similarity	0.6053	NPC126779
Remote Similarity	0.6024	NPC23984
Remote Similarity	0.6023	NPC275715
Remote Similarity	0.6	NPC472351
Remote Similarity	0.5976	NPC31756
Remote Similarity	0.5915	NPC254541
Remote Similarity	0.5915	NPC320598
Remote Similarity	0.5904	NPC476117
Remote Similarity	0.5904	NPC476156
Remote Similarity	0.5904	NPC476137
Remote Similarity	0.5904	NPC476243
Remote Similarity	0.5902	NPC319114
Remote Similarity	0.5882	NPC235078
Remote Similarity	0.5854	NPC191774
Remote Similarity	0.5833	NPC143722
Remote Similarity	0.5833	NPC476302
Remote Similarity	0.5775	NPC176164
Remote Similarity	0.5775	NPC189301
Remote Similarity	0.5765	NPC6902
Remote Similarity	0.5765	NPC184473
Remote Similarity	0.5761	NPC301010
Remote Similarity	0.5753	NPC314510
Remote Similarity	0.5738	NPC321202
Remote Similarity	0.5714	NPC319046
Remote Similarity	0.5714	NPC38463
Remote Similarity	0.5714	NPC325985
Remote Similarity	0.5699	NPC280066
Remote Similarity	0.5696	NPC196007
Remote Similarity	0.5696	NPC214532
Remote Similarity	0.5696	NPC76297
Remote Similarity	0.5694	NPC316826
Remote Similarity	0.5694	NPC327748
Remote Similarity	0.5694	NPC321468
Remote Similarity	0.5694	NPC317143
Remote Similarity	0.5658	NPC128005
Remote Similarity	0.5658	NPC84182
Remote Similarity	0.5657	NPC128303
Remote Similarity	0.5652	NPC321118
Remote Similarity	0.5652	NPC316889
Remote Similarity	0.5641	NPC472579
Remote Similarity	0.5616	NPC327170
Remote Similarity	0.5616	NPC329564
Remote Similarity	0.56	NPC241394

Drug Structure

NPD6438 OpenBabel08211709092D 46 45 0 0 0 0 0 0 0 0999 V2000 -6.0622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 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 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 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 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 -6.9282 -6.0000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 10.3923 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 32 2 0 0 0 0 22 27 2 3 0 0 0 22 33 1 0 0 0 0 23 28 2 3 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 24 35 2 0 0 0 0 25 31 1 0 0 0 0 25 36 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00746
ChEMBL	CHEMBL556
IUPHAR/BPS
PharmaGKB	PA164746490
KEGG Drug	D03670
PubChem CID
ChEBI	4356
CAS Number	70-51-9

Drug Properties

Molecular Weight	560.35
ALogP	-7.0201
MLogP	2.67
XLogP	-1.32
HDA	8
HBD	6
Rotatable Bonds	33
TPSA	212.82
RO5 Violation	2