NPASS drugs

Drug Information

Drug ID:	NPD5435
Drug Name:	E-1224
Molecular Formula:	C23H20F2N5O5PS
Canonical SMILES:	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)OCOP(=O)(O)O)C
Standard InCHI:	InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1
Standard InCHIKey:	SYTNEMZCCLUTNX-NPMXOYFQSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5435

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	531
0.1-0.2	3976
0.2-0.3	13010
0.3-0.4	9896
0.4-0.5	2230
0.5-0.6	1237
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	0.6392	NPC315822
Remote Similarity	0.6374	NPC39092
Remote Similarity	0.625	NPC153467
Remote Similarity	0.617	NPC49051
Remote Similarity	0.6068	NPC249662
Remote Similarity	0.6051	NPC41982
Remote Similarity	0.6032	NPC475774
Remote Similarity	0.6016	NPC469308
Remote Similarity	0.6	NPC222592
Remote Similarity	0.6	NPC168486
Remote Similarity	0.597	NPC21461
Remote Similarity	0.5961	NPC62995
Remote Similarity	0.5961	NPC170114
Remote Similarity	0.5932	NPC164228
Remote Similarity	0.5925	NPC470889
Remote Similarity	0.5922	NPC470549
Remote Similarity	0.5915	NPC161242
Remote Similarity	0.5876	NPC478030
Remote Similarity	0.5867	NPC316756
Remote Similarity	0.5865	NPC263485
Remote Similarity	0.5865	NPC229160
Remote Similarity	0.5865	NPC25316
Remote Similarity	0.5862	NPC130570
Remote Similarity	0.5858	NPC284678
Remote Similarity	0.5847	NPC475534
Remote Similarity	0.5847	NPC476080
Remote Similarity	0.5843	NPC471603
Remote Similarity	0.5837	NPC476103
Remote Similarity	0.5823	NPC475330
Remote Similarity	0.5814	NPC79386
Remote Similarity	0.5805	NPC56618
Remote Similarity	0.5805	NPC134586
Remote Similarity	0.5804	NPC242923
Remote Similarity	0.58	NPC193761
Remote Similarity	0.5798	NPC174652
Remote Similarity	0.5796	NPC198673
Remote Similarity	0.5795	NPC107160
Remote Similarity	0.5794	NPC24990
Remote Similarity	0.5786	NPC150447
Remote Similarity	0.5784	NPC314254
Remote Similarity	0.5784	NPC313966
Remote Similarity	0.5781	NPC211997
Remote Similarity	0.5775	NPC36405
Remote Similarity	0.5766	NPC168911
Remote Similarity	0.5766	NPC239954
Remote Similarity	0.5761	NPC472289
Remote Similarity	0.5761	NPC224327
Remote Similarity	0.5748	NPC476465
Remote Similarity	0.5745	NPC315126
Remote Similarity	0.5745	NPC314774
Remote Similarity	0.5732	NPC473178
Remote Similarity	0.573	NPC160666
Remote Similarity	0.5726	NPC267928
Remote Similarity	0.572	NPC254762
Remote Similarity	0.5714	NPC248454
Remote Similarity	0.5703	NPC102008
Remote Similarity	0.5702	NPC164664
Remote Similarity	0.5693	NPC477796
Remote Similarity	0.5693	NPC477805
Remote Similarity	0.5693	NPC477806
Remote Similarity	0.5693	NPC477795
Remote Similarity	0.5688	NPC63279
Remote Similarity	0.5685	NPC163055
Remote Similarity	0.5673	NPC122427
Remote Similarity	0.5673	NPC329961
Remote Similarity	0.5668	NPC106937
Remote Similarity	0.5667	NPC297642
Remote Similarity	0.5661	NPC284559
Remote Similarity	0.566	NPC125597
Remote Similarity	0.5659	NPC75726
Remote Similarity	0.5659	NPC251036
Remote Similarity	0.5659	NPC31385
Remote Similarity	0.5659	NPC110602
Remote Similarity	0.5657	NPC171393
Remote Similarity	0.5657	NPC295452
Remote Similarity	0.5656	NPC473177
Remote Similarity	0.5649	NPC308906
Remote Similarity	0.5649	NPC59269
Remote Similarity	0.5643	NPC477891
Remote Similarity	0.5642	NPC477633
Remote Similarity	0.5638	NPC473189
Remote Similarity	0.5638	NPC15102
Remote Similarity	0.5637	NPC282247
Remote Similarity	0.5632	NPC477114
Remote Similarity	0.563	NPC469938
Remote Similarity	0.563	NPC317054
Remote Similarity	0.563	NPC180504
Remote Similarity	0.5629	NPC314056
Remote Similarity	0.5627	NPC77022
Remote Similarity	0.5617	NPC49217
Remote Similarity	0.5612	NPC476686
Remote Similarity	0.5612	NPC105758
Remote Similarity	0.5612	NPC476688
Remote Similarity	0.5606	NPC216221
Remote Similarity	0.5606	NPC473317
Remote Similarity	0.5604	NPC30540
Remote Similarity	0.5603	NPC135141
Remote Similarity	0.5603	NPC92796

Drug Structure

NPD5435 OpenBabel08211708292D 39 42 0 0 1 0 0 0 0 0999 V2000 2.3110 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2197 3.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 3.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 4.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5883 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 3.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 4.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 6.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 5.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.0493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6169 2.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 4.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 2.5377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9184 4.4911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 1.5609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 2.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 6.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 5.9676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 2.1404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 5.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 3.5090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -0.8459 0.0000 H 0 0 0 0 0 0 0 0 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 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 26 3 0 0 0 0 10 21 2 0 0 0 0 10 37 1 0 0 0 0 11 30 1 0 0 0 0 12 27 1 0 0 0 0 12 28 2 0 0 0 0 13 27 2 0 0 0 0 13 30 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 1 1 6 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 22 37 1 0 0 0 0 23 11 1 6 0 0 0 23 34 1 0 0 0 0 28 30 1 0 0 0 0 31 36 1 0 0 0 0 31 38 1 0 0 0 0 32 36 1 0 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015098
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	547.09
ALogP	0.9133
MLogP	2.45
XLogP	2.903
HDA	10
HBD	2
Rotatable Bonds	15
TPSA	181.43
RO5 Violation	0