NPASS drugs

Drug Information

Drug ID:	NPD7494
Drug Name:
Molecular Formula:	C30H41N3O4S2
Canonical SMILES:	O[C@@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:	InChI=1S/C30H41N3O4S2/c1-19-22(11-8-12-25(19)34)28(36)31-23(18-39-21-9-6-5-7-10-21)26(35)17-33-16-20-13-14-38-27(20)15-24(33)29(37)32-30(2,3)4/h5-12,20,23-24,26-27,34-35H,13-18H2,1-4H3,(H,31,36)(H,32,37)/t20-,23+,24+,26-,27+/m1/s1
Standard InCHIKey:	ZXCLCEUUOMEPJU-XPZFQKCBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7494

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	147
0.1-0.2	1015
0.2-0.3	3727
0.3-0.4	8956
0.4-0.5	9628
0.5-0.6	6766
0.6-0.7	644
0.7-0.8	7
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
Intermediate Similarity	0.7333	NPC86966
Intermediate Similarity	0.7301	NPC128237
Intermediate Similarity	0.7301	NPC83790
Intermediate Similarity	0.7267	NPC112823
Intermediate Similarity	0.7226	NPC477839
Intermediate Similarity	0.719	NPC307020
Intermediate Similarity	0.7105	NPC324702
Remote Similarity	0.689	NPC476989
Remote Similarity	0.6864	NPC473491
Remote Similarity	0.6848	NPC477837
Remote Similarity	0.6848	NPC477838
Remote Similarity	0.6842	NPC38458
Remote Similarity	0.6842	NPC311737
Remote Similarity	0.6821	NPC317254
Remote Similarity	0.6813	NPC89769
Remote Similarity	0.6813	NPC126859
Remote Similarity	0.6813	NPC259665
Remote Similarity	0.6805	NPC476444
Remote Similarity	0.6792	NPC8305
Remote Similarity	0.6792	NPC66177
Remote Similarity	0.6792	NPC268763
Remote Similarity	0.679	NPC132847
Remote Similarity	0.6776	NPC82963
Remote Similarity	0.6747	NPC168861
Remote Similarity	0.6724	NPC326349
Remote Similarity	0.6724	NPC323336
Remote Similarity	0.6706	NPC245974
Remote Similarity	0.6705	NPC476268
Remote Similarity	0.6686	NPC16188
Remote Similarity	0.6648	NPC158277
Remote Similarity	0.6647	NPC68967
Remote Similarity	0.6647	NPC189724
Remote Similarity	0.6647	NPC83289
Remote Similarity	0.6647	NPC212850
Remote Similarity	0.6646	NPC124802
Remote Similarity	0.6646	NPC271808
Remote Similarity	0.6645	NPC283760
Remote Similarity	0.6645	NPC118202
Remote Similarity	0.6644	NPC65855
Remote Similarity	0.6644	NPC292758
Remote Similarity	0.6628	NPC233702
Remote Similarity	0.6624	NPC474862
Remote Similarity	0.6593	NPC137627
Remote Similarity	0.6593	NPC66573
Remote Similarity	0.6591	NPC244336
Remote Similarity	0.6588	NPC247298
Remote Similarity	0.6575	NPC40234
Remote Similarity	0.6568	NPC266741
Remote Similarity	0.6556	NPC294516
Remote Similarity	0.6556	NPC107938
Remote Similarity	0.6545	NPC477526
Remote Similarity	0.6538	NPC268572
Remote Similarity	0.6538	NPC478008
Remote Similarity	0.6536	NPC63931
Remote Similarity	0.6529	NPC81026
Remote Similarity	0.6527	NPC214988
Remote Similarity	0.6524	NPC244866
Remote Similarity	0.6519	NPC134858
Remote Similarity	0.6516	NPC137096
Remote Similarity	0.6494	NPC262166
Remote Similarity	0.6494	NPC202198
Remote Similarity	0.649	NPC474149
Remote Similarity	0.6486	NPC211551
Remote Similarity	0.6486	NPC2314
Remote Similarity	0.6474	NPC476151
Remote Similarity	0.6474	NPC122009
Remote Similarity	0.6471	NPC477637
Remote Similarity	0.6471	NPC106183
Remote Similarity	0.6467	NPC476227
Remote Similarity	0.6467	NPC96224
Remote Similarity	0.6467	NPC473354
Remote Similarity	0.6467	NPC279871
Remote Similarity	0.6467	NPC24101
Remote Similarity	0.6467	NPC153690
Remote Similarity	0.6464	NPC233650
Remote Similarity	0.6464	NPC302597
Remote Similarity	0.6463	NPC326966
Remote Similarity	0.646	NPC29477
Remote Similarity	0.6456	NPC284078
Remote Similarity	0.6453	NPC5462
Remote Similarity	0.645	NPC246303
Remote Similarity	0.6448	NPC89831
Remote Similarity	0.6448	NPC210140
Remote Similarity	0.6448	NPC230611
Remote Similarity	0.6442	NPC478007
Remote Similarity	0.6436	NPC469973
Remote Similarity	0.6433	NPC151197
Remote Similarity	0.6433	NPC323074
Remote Similarity	0.6432	NPC50016
Remote Similarity	0.6429	NPC321285
Remote Similarity	0.6429	NPC14600
Remote Similarity	0.6429	NPC231163
Remote Similarity	0.6429	NPC41473
Remote Similarity	0.6429	NPC312770
Remote Similarity	0.6429	NPC160607
Remote Similarity	0.6429	NPC318591
Remote Similarity	0.6429	NPC280022
Remote Similarity	0.6429	NPC204848
Remote Similarity	0.6424	NPC149379
Remote Similarity	0.6424	NPC471953
Remote Similarity	0.6424	NPC258056
Remote Similarity	0.6424	NPC3202
Remote Similarity	0.642	NPC322366
Remote Similarity	0.642	NPC244509
Remote Similarity	0.6419	NPC323810
Remote Similarity	0.6413	NPC306804
Remote Similarity	0.6413	NPC273755
Remote Similarity	0.641	NPC283468
Remote Similarity	0.6407	NPC64205
Remote Similarity	0.64	NPC103379
Remote Similarity	0.64	NPC477565
Remote Similarity	0.64	NPC142297
Remote Similarity	0.6398	NPC62101
Remote Similarity	0.6398	NPC95733
Remote Similarity	0.6395	NPC44649
Remote Similarity	0.6393	NPC475123
Remote Similarity	0.6393	NPC475204
Remote Similarity	0.6393	NPC90984
Remote Similarity	0.6392	NPC318581
Remote Similarity	0.6392	NPC325544
Remote Similarity	0.6392	NPC477037
Remote Similarity	0.6389	NPC216816
Remote Similarity	0.6389	NPC92191
Remote Similarity	0.6389	NPC59028
Remote Similarity	0.6386	NPC478005
Remote Similarity	0.6386	NPC267237
Remote Similarity	0.6383	NPC476321
Remote Similarity	0.6382	NPC132720
Remote Similarity	0.6378	NPC473402
Remote Similarity	0.6378	NPC159767
Remote Similarity	0.6378	NPC155506
Remote Similarity	0.6378	NPC476751
Remote Similarity	0.6378	NPC136797
Remote Similarity	0.6378	NPC471165
Remote Similarity	0.6374	NPC471680
Remote Similarity	0.6369	NPC5932
Remote Similarity	0.6364	NPC275839
Remote Similarity	0.6364	NPC269750
Remote Similarity	0.6364	NPC194671
Remote Similarity	0.6364	NPC257390
Remote Similarity	0.6359	NPC477638
Remote Similarity	0.6359	NPC477632
Remote Similarity	0.6359	NPC150879
Remote Similarity	0.6358	NPC185838
Remote Similarity	0.6353	NPC323123
Remote Similarity	0.6349	NPC471526
Remote Similarity	0.6348	NPC217801
Remote Similarity	0.6346	NPC154511
Remote Similarity	0.6346	NPC92
Remote Similarity	0.6346	NPC474358
Remote Similarity	0.6346	NPC469663
Remote Similarity	0.6346	NPC247858
Remote Similarity	0.6346	NPC137496
Remote Similarity	0.6346	NPC474387
Remote Similarity	0.6346	NPC257540
Remote Similarity	0.6346	NPC308828
Remote Similarity	0.6343	NPC428
Remote Similarity	0.6343	NPC135538
Remote Similarity	0.6343	NPC24233
Remote Similarity	0.6343	NPC147390
Remote Similarity	0.6343	NPC246587
Remote Similarity	0.6343	NPC476571
Remote Similarity	0.6341	NPC251036
Remote Similarity	0.634	NPC163674
Remote Similarity	0.6339	NPC315388
Remote Similarity	0.6333	NPC241794
Remote Similarity	0.6333	NPC195766
Remote Similarity	0.6333	NPC231705
Remote Similarity	0.6333	NPC206736
Remote Similarity	0.6331	NPC322526
Remote Similarity	0.6331	NPC193528
Remote Similarity	0.6331	NPC471201
Remote Similarity	0.633	NPC283999
Remote Similarity	0.6329	NPC43275
Remote Similarity	0.6328	NPC123011
Remote Similarity	0.6328	NPC256689
Remote Similarity	0.6327	NPC329295
Remote Similarity	0.6325	NPC274732
Remote Similarity	0.6324	NPC130921
Remote Similarity	0.6324	NPC248670
Remote Similarity	0.6321	NPC209865
Remote Similarity	0.6316	NPC294951
Remote Similarity	0.6313	NPC172765
Remote Similarity	0.6313	NPC469817
Remote Similarity	0.6313	NPC110416
Remote Similarity	0.6313	NPC193949
Remote Similarity	0.6313	NPC249797
Remote Similarity	0.6313	NPC295691
Remote Similarity	0.6313	NPC39701
Remote Similarity	0.6313	NPC278799
Remote Similarity	0.6313	NPC127674
Remote Similarity	0.6313	NPC207757
Remote Similarity	0.6313	NPC184026
Remote Similarity	0.6313	NPC204828
Remote Similarity	0.6313	NPC2413
Remote Similarity	0.6313	NPC189266
Remote Similarity	0.6313	NPC276588
Remote Similarity	0.6313	NPC54379
Remote Similarity	0.6313	NPC5238
Remote Similarity	0.6312	NPC109151

Drug Structure

NPD7494 OpenBabel08211712022D 43 46 0 0 1 0 0 0 0 0999 V2000 7.6713 4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 5.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 5.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8053 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5374 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9393 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 4.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4034 3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 4.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.6691 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 5.9393 0.6691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 5.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 4.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 14 38 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 13 1 1 0 0 0 20 27 1 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 23 18 1 1 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 29 1 1 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 17 1 6 0 0 0 26 35 1 0 0 0 0 27 15 1 1 0 0 0 27 38 1 0 0 0 0 28 31 2 3 0 0 0 28 36 1 0 0 0 0 29 32 2 3 0 0 0 29 37 1 0 0 0 0 30 32 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015331
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	571.25
ALogP	0.5301
MLogP	3.77
XLogP	5.898
HDA	6
HBD	4
Rotatable Bonds	18
TPSA	159.48
RO5 Violation	1