NPASS drugs

Drug Information

Drug ID:	NPD4200
Drug Name:
Molecular Formula:	C20H29ClFN5O2
Canonical SMILES:	OC(=Nc1ccc(c(c1)F)Cl)N1CCN(CC1)C(=O)[C@@H]1NCCN(C1)C(C)(C)C
Standard InCHI:	InChI=1S/C20H29ClFN5O2/c1-20(2,3)27-7-6-23-17(13-27)18(28)25-8-10-26(11-9-25)19(29)24-14-4-5-15(21)16(22)12-14/h4-5,12,17,23H,6-11,13H2,1-3H3,(H,24,29)/t17-/m1/s1
Standard InCHIKey:	SRWQVWAIVQXPJY-QGZVFWFLSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4200

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	157
0.1-0.2	5703
0.2-0.3	16740
0.3-0.4	5248
0.4-0.5	2538
0.5-0.6	494
0.6-0.7	10
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	0.6643	NPC125416
Remote Similarity	0.6474	NPC325599
Remote Similarity	0.6412	NPC138293
Remote Similarity	0.6412	NPC113056
Remote Similarity	0.6382	NPC469949
Remote Similarity	0.631	NPC84317
Remote Similarity	0.6304	NPC474430
Remote Similarity	0.6242	NPC313352
Remote Similarity	0.6235	NPC154478
Remote Similarity	0.6	NPC14849
Remote Similarity	0.5954	NPC276085
Remote Similarity	0.5938	NPC316104
Remote Similarity	0.5938	NPC162417
Remote Similarity	0.5926	NPC132636
Remote Similarity	0.5903	NPC20322
Remote Similarity	0.5897	NPC322433
Remote Similarity	0.5896	NPC222029
Remote Similarity	0.5889	NPC328611
Remote Similarity	0.5882	NPC71684
Remote Similarity	0.5879	NPC182057
Remote Similarity	0.5879	NPC131450
Remote Similarity	0.5879	NPC147298
Remote Similarity	0.5874	NPC473418
Remote Similarity	0.5871	NPC471663
Remote Similarity	0.5862	NPC77294
Remote Similarity	0.5858	NPC109787
Remote Similarity	0.5833	NPC242269
Remote Similarity	0.5829	NPC68650
Remote Similarity	0.5818	NPC470301
Remote Similarity	0.5818	NPC2823
Remote Similarity	0.5813	NPC207428
Remote Similarity	0.5799	NPC254798
Remote Similarity	0.5789	NPC220698
Remote Similarity	0.5779	NPC475915
Remote Similarity	0.5775	NPC291610
Remote Similarity	0.5764	NPC313810
Remote Similarity	0.5763	NPC189116
Remote Similarity	0.5758	NPC130251
Remote Similarity	0.5746	NPC161861
Remote Similarity	0.5731	NPC473329
Remote Similarity	0.5722	NPC472118
Remote Similarity	0.5714	NPC317564
Remote Similarity	0.5714	NPC248862
Remote Similarity	0.5706	NPC300299
Remote Similarity	0.5697	NPC469560
Remote Similarity	0.5692	NPC106118
Remote Similarity	0.5665	NPC117032
Remote Similarity	0.565	NPC309531
Remote Similarity	0.565	NPC472102
Remote Similarity	0.5647	NPC324445
Remote Similarity	0.5643	NPC471320
Remote Similarity	0.5643	NPC471319
Remote Similarity	0.5634	NPC75496
Remote Similarity	0.5632	NPC295021
Remote Similarity	0.5629	NPC186284
Remote Similarity	0.5629	NPC113099
Remote Similarity	0.5629	NPC22082
Remote Similarity	0.5621	NPC31651
Remote Similarity	0.5617	NPC325479
Remote Similarity	0.5607	NPC66936
Remote Similarity	0.5602	NPC83214

Drug Structure

NPD4200 OpenBabel08211704332D 31 33 0 0 1 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 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 -6.9282 2.0000 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 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 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 -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 -5.1962 3.0000 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 -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 -7.7942 3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 F 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 -4.3301 1.5000 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 -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 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 6 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 18 28 2 0 0 0 0 19 24 2 3 0 0 0 19 26 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 23 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46213922
ChEBI
CAS Number

Drug Properties

Molecular Weight	425.20
ALogP	1.0652
MLogP	2.67
XLogP	3.033
HDA	7
HBD	2
Rotatable Bonds	11
TPSA	71.41
RO5 Violation	0