NPASS drugs

Drug Information

Drug ID:	NPD5212
Drug Name:
Molecular Formula:	C22H29Cl2NO3S
Canonical SMILES:	Clc1ccc(c(c1)Cl)C(=NCC1(CCC(CC1)S(=O)(=O)CC1CC1)CC1CC1)O
Standard InCHI:	InChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26)
Standard InCHIKey:	PSIMLOLEQCVVJV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5212

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	184
0.1-0.2	1486
0.2-0.3	7526
0.3-0.4	13271
0.4-0.5	7702
0.5-0.6	698
0.6-0.7	23
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	0.6692	NPC33168
Remote Similarity	0.6593	NPC211551
Remote Similarity	0.6567	NPC471310
Remote Similarity	0.6471	NPC474559
Remote Similarity	0.626	NPC265521
Remote Similarity	0.625	NPC198747
Remote Similarity	0.6231	NPC172128
Remote Similarity	0.6224	NPC91452
Remote Similarity	0.6214	NPC153690
Remote Similarity	0.6181	NPC471318
Remote Similarity	0.6174	NPC109151
Remote Similarity	0.6149	NPC112823
Remote Similarity	0.6139	NPC316906
Remote Similarity	0.6138	NPC244403
Remote Similarity	0.6127	NPC474149
Remote Similarity	0.6127	NPC208280
Remote Similarity	0.6119	NPC3371
Remote Similarity	0.6107	NPC86966
Remote Similarity	0.6107	NPC324702
Remote Similarity	0.6099	NPC24101
Remote Similarity	0.6099	NPC96224
Remote Similarity	0.6058	NPC328793
Remote Similarity	0.6014	NPC318154
Remote Similarity	0.5973	NPC43275
Remote Similarity	0.596	NPC42644
Remote Similarity	0.5957	NPC231705
Remote Similarity	0.5946	NPC254088
Remote Similarity	0.5944	NPC258056
Remote Similarity	0.5942	NPC469457
Remote Similarity	0.5923	NPC203076
Remote Similarity	0.5915	NPC142297
Remote Similarity	0.5894	NPC273830
Remote Similarity	0.5886	NPC3202
Remote Similarity	0.5878	NPC82963
Remote Similarity	0.585	NPC118202
Remote Similarity	0.5849	NPC132847
Remote Similarity	0.5839	NPC311737
Remote Similarity	0.5839	NPC311242
Remote Similarity	0.5839	NPC38458
Remote Similarity	0.5833	NPC12429
Remote Similarity	0.5833	NPC65855
Remote Similarity	0.5833	NPC292758
Remote Similarity	0.5833	NPC216122
Remote Similarity	0.5814	NPC146703
Remote Similarity	0.5811	NPC317254
Remote Similarity	0.5809	NPC58674
Remote Similarity	0.5809	NPC161972
Remote Similarity	0.5809	NPC303045
Remote Similarity	0.5793	NPC313981
Remote Similarity	0.5789	NPC470877
Remote Similarity	0.5782	NPC474544
Remote Similarity	0.5782	NPC1986
Remote Similarity	0.5766	NPC25565
Remote Similarity	0.5764	NPC146096
Remote Similarity	0.5762	NPC268572
Remote Similarity	0.5755	NPC275104
Remote Similarity	0.575	NPC184465
Remote Similarity	0.5746	NPC121872
Remote Similarity	0.5746	NPC141139
Remote Similarity	0.5746	NPC159178
Remote Similarity	0.5746	NPC74936
Remote Similarity	0.5746	NPC471307
Remote Similarity	0.5746	NPC78041
Remote Similarity	0.5746	NPC209764
Remote Similarity	0.5745	NPC178902
Remote Similarity	0.5742	NPC4974
Remote Similarity	0.5736	NPC14326
Remote Similarity	0.5734	NPC274089
Remote Similarity	0.5734	NPC191215
Remote Similarity	0.5733	NPC283468
Remote Similarity	0.5725	NPC475439
Remote Similarity	0.5725	NPC473501
Remote Similarity	0.5706	NPC153007
Remote Similarity	0.5705	NPC29477
Remote Similarity	0.5704	NPC226438
Remote Similarity	0.5695	NPC122009
Remote Similarity	0.5686	NPC284078
Remote Similarity	0.5669	NPC210950
Remote Similarity	0.5669	NPC199738
Remote Similarity	0.5658	NPC283760
Remote Similarity	0.5639	NPC473031
Remote Similarity	0.5639	NPC471638
Remote Similarity	0.563	NPC316108
Remote Similarity	0.563	NPC258627
Remote Similarity	0.562	NPC471309
Remote Similarity	0.5613	NPC471314
Remote Similarity	0.5613	NPC471315
Remote Similarity	0.5606	NPC3210
Remote Similarity	0.5603	NPC214200
Remote Similarity	0.5603	NPC228400
Remote Similarity	0.56	NPC476531

Drug Structure

NPD5212 OpenBabel08211706322D 30 33 0 0 1 0 0 0 0 0999 V2000 -0.7071 5.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 5.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 1.5564 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 0.8660 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 2.3218 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 3.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 4.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4345 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8145 0.7216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 3.9220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 2.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 4.1481 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 4.5307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 17 23 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 3 0 0 0 21 26 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003121
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	15951941
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.12
ALogP	0.6408
MLogP	3.11
XLogP	5.95
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	75.11
RO5 Violation	1