NPASS drugs

Drug Information

Drug ID:	NPD3305
Drug Name:	AZD-7545
Molecular Formula:	C19H18ClF3N2O5S
Canonical SMILES:	CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)N=C(C(C(F)(F)F)(O)C)O)C
Standard InCHI:	InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
Standard InCHIKey:	DTDZLJHKVNTQGZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3305

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	188
0.1-0.2	2310
0.2-0.3	10586
0.3-0.4	13580
0.4-0.5	3868
0.5-0.6	349
0.6-0.7	9
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	0.6437	NPC478040
Remote Similarity	0.6271	NPC313850
Remote Similarity	0.6213	NPC314431
Remote Similarity	0.6196	NPC226143
Remote Similarity	0.6154	NPC150863
Remote Similarity	0.6034	NPC300299
Remote Similarity	0.6023	NPC472245
Remote Similarity	0.6023	NPC280807
Remote Similarity	0.6	NPC181390
Remote Similarity	0.5989	NPC154478
Remote Similarity	0.5967	NPC324445
Remote Similarity	0.5966	NPC122553
Remote Similarity	0.5928	NPC257490
Remote Similarity	0.5909	NPC325599
Remote Similarity	0.5904	NPC177684
Remote Similarity	0.5904	NPC291962
Remote Similarity	0.5899	NPC472243
Remote Similarity	0.5882	NPC472244
Remote Similarity	0.5882	NPC470343
Remote Similarity	0.5868	NPC258531
Remote Similarity	0.5868	NPC112373
Remote Similarity	0.5868	NPC161956
Remote Similarity	0.5862	NPC207428
Remote Similarity	0.5856	NPC314186
Remote Similarity	0.5838	NPC473417
Remote Similarity	0.5812	NPC189116
Remote Similarity	0.5805	NPC316746
Remote Similarity	0.5798	NPC84317
Remote Similarity	0.5792	NPC478039
Remote Similarity	0.5771	NPC194857
Remote Similarity	0.5771	NPC32858
Remote Similarity	0.5767	NPC477887
Remote Similarity	0.5756	NPC322433
Remote Similarity	0.5754	NPC83214
Remote Similarity	0.5746	NPC472241
Remote Similarity	0.5739	NPC130655
Remote Similarity	0.5738	NPC472242
Remote Similarity	0.5735	NPC471196
Remote Similarity	0.5735	NPC471195
Remote Similarity	0.5732	NPC57051
Remote Similarity	0.573	NPC321617
Remote Similarity	0.5722	NPC207554
Remote Similarity	0.5722	NPC117032
Remote Similarity	0.5706	NPC313352
Remote Similarity	0.5706	NPC39818
Remote Similarity	0.5697	NPC471318
Remote Similarity	0.5691	NPC2823
Remote Similarity	0.5691	NPC471574
Remote Similarity	0.5691	NPC316202
Remote Similarity	0.5689	NPC476440
Remote Similarity	0.5663	NPC355
Remote Similarity	0.5657	NPC477432
Remote Similarity	0.5635	NPC315051
Remote Similarity	0.5628	NPC314287
Remote Similarity	0.5616	NPC471741
Remote Similarity	0.5607	NPC474926

Drug Structure

NPD3305 OpenBabel08211703112D 33 34 0 0 1 0 0 0 0 0999 V2000 -1.2321 3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 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 -1.5000 -0.8660 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 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 -0.0000 1.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2321 4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 4.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 0.0000 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 2 0 0 0 0 17 18 1 0 0 0 0 17 24 2 3 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 31 2 0 0 0 0 30 31 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010211
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	478.06
ALogP	0.5997
MLogP	2.23
XLogP	2.992
HDA	7
HBD	2
Rotatable Bonds	16
TPSA	115.65
RO5 Violation	0