NPASS drugs

Drug Information

Drug ID:	NPD4801
Drug Name:	99m-Tc-tropantiol
Molecular Formula:	C21H34ClN3S2
Canonical SMILES:	SCCNCCN(C[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)Cl)CCS
Standard InCHI:	InChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1
Standard InCHIKey:	HZLFSOZSLFKJKA-JSXRDJHFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4801

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	394
0.1-0.2	2386
0.2-0.3	12980
0.3-0.4	11906
0.4-0.5	2827
0.5-0.6	369
0.6-0.7	26
0.7-0.8	2
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
Intermediate Similarity	0.725	NPC77294
Intermediate Similarity	0.7009	NPC231986
Remote Similarity	0.6822	NPC320656
Remote Similarity	0.6667	NPC329430
Remote Similarity	0.6418	NPC475915
Remote Similarity	0.641	NPC470926
Remote Similarity	0.6404	NPC258046
Remote Similarity	0.6389	NPC139658
Remote Similarity	0.6372	NPC133162
Remote Similarity	0.6288	NPC313673
Remote Similarity	0.6283	NPC119677
Remote Similarity	0.626	NPC474582
Remote Similarity	0.626	NPC113099
Remote Similarity	0.624	NPC469974
Remote Similarity	0.6228	NPC169016
Remote Similarity	0.6204	NPC113000
Remote Similarity	0.6204	NPC112609
Remote Similarity	0.6204	NPC122327
Remote Similarity	0.6182	NPC290638
Remote Similarity	0.614	NPC104070
Remote Similarity	0.6111	NPC313352
Remote Similarity	0.6063	NPC474695
Remote Similarity	0.6063	NPC474559
Remote Similarity	0.6036	NPC98269
Remote Similarity	0.6036	NPC325662
Remote Similarity	0.6033	NPC7067
Remote Similarity	0.6032	NPC471310
Remote Similarity	0.6	NPC276699
Remote Similarity	0.5982	NPC12857
Remote Similarity	0.5954	NPC313981
Remote Similarity	0.5952	NPC239854
Remote Similarity	0.595	NPC473661
Remote Similarity	0.5938	NPC473418
Remote Similarity	0.5932	NPC60408
Remote Similarity	0.5926	NPC229235
Remote Similarity	0.5902	NPC322040
Remote Similarity	0.5862	NPC474088
Remote Similarity	0.5839	NPC264580
Remote Similarity	0.5827	NPC71684
Remote Similarity	0.5827	NPC291610
Remote Similarity	0.5806	NPC471319
Remote Similarity	0.5806	NPC471320
Remote Similarity	0.5804	NPC271642
Remote Similarity	0.5789	NPC476454
Remote Similarity	0.5772	NPC316906
Remote Similarity	0.5772	NPC469330
Remote Similarity	0.5762	NPC315348
Remote Similarity	0.5762	NPC32002
Remote Similarity	0.576	NPC472258
Remote Similarity	0.5735	NPC101139
Remote Similarity	0.5724	NPC300315
Remote Similarity	0.5714	NPC98976
Remote Similarity	0.5694	NPC478079
Remote Similarity	0.5692	NPC167336
Remote Similarity	0.5687	NPC476464
Remote Similarity	0.5676	NPC244738
Remote Similarity	0.5667	NPC305602
Remote Similarity	0.5667	NPC17497
Remote Similarity	0.5662	NPC246904
Remote Similarity	0.5655	NPC40488
Remote Similarity	0.5652	NPC476440
Remote Similarity	0.5643	NPC302169
Remote Similarity	0.5639	NPC24777
Remote Similarity	0.562	NPC473573
Remote Similarity	0.5615	NPC275467

Drug Structure

NPD4801 OpenBabel08211705272D 30 32 0 0 1 0 0 0 0 0999 V2000 3.5316 -1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -0.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9300 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 2.7226 0.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4263 0.3442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2977 -0.3643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7715 -0.9066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -1.4285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -0.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 0.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 -4.0659 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 2.2732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -0.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 16 2 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 17 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 17 22 1 0 0 0 0 18 6 1 6 0 0 0 18 24 1 0 0 0 0 19 16 1 1 0 0 0 19 20 1 0 0 0 0 20 15 1 1 0 0 0 20 21 1 0 0 0 0 21 7 1 6 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014043
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	427.19
ALogP	0.7942
MLogP	3.11
XLogP	4.648
HDA	3
HBD	1
Rotatable Bonds	14
TPSA	96.11
RO5 Violation	0