NPASS drugs

Drug Information

Drug ID:	NPD5470
Drug Name:
Molecular Formula:	C23H22ClN5OS
Canonical SMILES:	O=C(N1CCc2c(C1)sc1c2C(=N[C@H](c2n1c(C)nn2)C)c1ccccc1Cl)C1CC1
Standard InCHI:	InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3/t12-/m0/s1
Standard InCHIKey:	JEQVYSUCZLYBRQ-LBPRGKRZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5470

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	617
0.1-0.2	9379
0.2-0.3	15121
0.3-0.4	2830
0.4-0.5	2437
0.5-0.6	502
0.6-0.7	4
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	0.6233	NPC471609
Remote Similarity	0.6103	NPC317054
Remote Similarity	0.6074	NPC315822
Remote Similarity	0.6009	NPC469308
Remote Similarity	0.5962	NPC91895
Remote Similarity	0.5877	NPC194881
Remote Similarity	0.5869	NPC475920
Remote Similarity	0.5833	NPC470440
Remote Similarity	0.5833	NPC161861
Remote Similarity	0.5821	NPC32002
Remote Similarity	0.5821	NPC315348
Remote Similarity	0.5811	NPC49051
Remote Similarity	0.581	NPC477887
Remote Similarity	0.5782	NPC477591
Remote Similarity	0.5779	NPC325599
Remote Similarity	0.5775	NPC478182
Remote Similarity	0.5773	NPC16659
Remote Similarity	0.5766	NPC21429
Remote Similarity	0.5748	NPC39092
Remote Similarity	0.5747	NPC47596
Remote Similarity	0.5741	NPC116961
Remote Similarity	0.5728	NPC478186
Remote Similarity	0.5727	NPC265710
Remote Similarity	0.5721	NPC40070
Remote Similarity	0.5714	NPC17273
Remote Similarity	0.5714	NPC135601
Remote Similarity	0.5714	NPC476297
Remote Similarity	0.5714	NPC141612
Remote Similarity	0.568	NPC204141
Remote Similarity	0.5673	NPC253987
Remote Similarity	0.567	NPC96016
Remote Similarity	0.5654	NPC71238
Remote Similarity	0.565	NPC470205
Remote Similarity	0.5648	NPC56233
Remote Similarity	0.5644	NPC65408
Remote Similarity	0.5641	NPC471617
Remote Similarity	0.564	NPC476219
Remote Similarity	0.5634	NPC293487
Remote Similarity	0.5628	NPC21174
Remote Similarity	0.5628	NPC271797
Remote Similarity	0.5628	NPC19170
Remote Similarity	0.5625	NPC114209
Remote Similarity	0.5615	NPC478030
Remote Similarity	0.5612	NPC75999
Remote Similarity	0.5611	NPC240088
Remote Similarity	0.5611	NPC473380
Remote Similarity	0.561	NPC476454
Remote Similarity	0.56	NPC69843
Remote Similarity	0.56	NPC476341

Drug Structure

NPD5470 OpenBabel08211708292D 31 36 0 0 1 0 0 0 0 0999 V2000 0.2891 -1.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -2.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 -3.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0794 -0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -1.3770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0646 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -2.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 1.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -3.4201 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -1.8508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.9960 0.0000 N 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 5.8474 0.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 2.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 1.1242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 1 1 1 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 13 29 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 28 1 0 0 0 0 22 30 2 0 0 0 0 23 29 1 0 0 0 0 23 31 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3035214
ChEBI
CAS Number

Drug Properties

Molecular Weight	451.12
ALogP	1.1931
MLogP	3.11
XLogP	4.245
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	91.1
RO5 Violation	0