NPASS drugs

Drug Information

Drug ID:	NPD7414
Drug Name:
Molecular Formula:	C30H29N3O3
Canonical SMILES:	COc1ccc(cc1)CC(=NCc1ccccc1c1ccccc1C(=NCCc1cccnc1)O)O
Standard InCHI:	InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
Standard InCHIKey:	CHDSRMIDIQABTP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7414

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	296
0.1-0.2	1512
0.2-0.3	8530
0.3-0.4	3945
0.4-0.5	9705
0.5-0.6	4955
0.6-0.7	1664
0.7-0.8	249
0.8-0.85	32
0.85-0.9	2
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
High Similarity	0.8596	NPC133140
High Similarity	0.8596	NPC195268
Intermediate Similarity	0.8352	NPC473053
Intermediate Similarity	0.8315	NPC476582
Intermediate Similarity	0.8315	NPC4071
Intermediate Similarity	0.8315	NPC476578
Intermediate Similarity	0.8272	NPC202605
Intermediate Similarity	0.8272	NPC112206
Intermediate Similarity	0.8263	NPC290689
Intermediate Similarity	0.8191	NPC36229
Intermediate Similarity	0.8191	NPC476581
Intermediate Similarity	0.8191	NPC16452
Intermediate Similarity	0.8187	NPC141915
Intermediate Similarity	0.8187	NPC114335
Intermediate Similarity	0.8187	NPC280964
Intermediate Similarity	0.8172	NPC477019
Intermediate Similarity	0.8118	NPC287437
Intermediate Similarity	0.8108	NPC224928
Intermediate Similarity	0.8095	NPC47059
Intermediate Similarity	0.8095	NPC329708
Intermediate Similarity	0.8095	NPC118832
Intermediate Similarity	0.8095	NPC165349
Intermediate Similarity	0.8095	NPC285558
Intermediate Similarity	0.8095	NPC274291
Intermediate Similarity	0.8095	NPC264166
Intermediate Similarity	0.8081	NPC471178
Intermediate Similarity	0.807	NPC124542
Intermediate Similarity	0.807	NPC59779
Intermediate Similarity	0.807	NPC177404
Intermediate Similarity	0.807	NPC471177
Intermediate Similarity	0.8043	NPC289786
Intermediate Similarity	0.8032	NPC31930
Intermediate Similarity	0.8023	NPC473057
Intermediate Similarity	0.801	NPC313189
Intermediate Similarity	0.799	NPC251160
Intermediate Similarity	0.799	NPC122463
Intermediate Similarity	0.7979	NPC470020
Intermediate Similarity	0.7979	NPC234197
Intermediate Similarity	0.7958	NPC470164
Intermediate Similarity	0.7958	NPC323345
Intermediate Similarity	0.7947	NPC475774
Intermediate Similarity	0.7929	NPC213530
Intermediate Similarity	0.7929	NPC193267
Intermediate Similarity	0.7919	NPC97367
Intermediate Similarity	0.791	NPC312872
Intermediate Similarity	0.7897	NPC53069
Intermediate Similarity	0.7897	NPC202768
Intermediate Similarity	0.7897	NPC296482
Intermediate Similarity	0.7895	NPC26850
Intermediate Similarity	0.7892	NPC201508
Intermediate Similarity	0.7889	NPC470474
Intermediate Similarity	0.7889	NPC174049
Intermediate Similarity	0.7879	NPC204446
Intermediate Similarity	0.7879	NPC473822
Intermediate Similarity	0.7833	NPC271792
Intermediate Similarity	0.7824	NPC135549
Intermediate Similarity	0.7816	NPC96584
Intermediate Similarity	0.7816	NPC255800
Intermediate Similarity	0.7795	NPC188420
Intermediate Similarity	0.7795	NPC167860
Intermediate Similarity	0.7795	NPC123976
Intermediate Similarity	0.7766	NPC266931
Intermediate Similarity	0.7766	NPC271215
Intermediate Similarity	0.7766	NPC149471
Intermediate Similarity	0.7766	NPC236668
Intermediate Similarity	0.7755	NPC208284
Intermediate Similarity	0.7754	NPC329541
Intermediate Similarity	0.7754	NPC307963
Intermediate Similarity	0.7727	NPC146976
Intermediate Similarity	0.7727	NPC108469
Intermediate Similarity	0.7723	NPC118121
Intermediate Similarity	0.772	NPC137929
Intermediate Similarity	0.772	NPC164374
Intermediate Similarity	0.7719	NPC26872
Intermediate Similarity	0.7716	NPC171409
Intermediate Similarity	0.7716	NPC96405
Intermediate Similarity	0.7701	NPC324149
Intermediate Similarity	0.7656	NPC232727
Intermediate Similarity	0.7656	NPC295228
Intermediate Similarity	0.7638	NPC235076
Intermediate Similarity	0.7632	NPC267928
Intermediate Similarity	0.7614	NPC11464
Intermediate Similarity	0.7612	NPC100079
Intermediate Similarity	0.7612	NPC23614
Intermediate Similarity	0.7612	NPC173080
Intermediate Similarity	0.7606	NPC99666
Intermediate Similarity	0.7594	NPC3715
Intermediate Similarity	0.7594	NPC76748
Intermediate Similarity	0.7579	NPC251090
Intermediate Similarity	0.7577	NPC469440
Intermediate Similarity	0.7577	NPC223427
Intermediate Similarity	0.7563	NPC174758
Intermediate Similarity	0.7553	NPC92111
Intermediate Similarity	0.7551	NPC193238
Intermediate Similarity	0.7549	NPC210434
Intermediate Similarity	0.7541	NPC168486
Intermediate Similarity	0.7541	NPC222592
Intermediate Similarity	0.754	NPC296527
Intermediate Similarity	0.7538	NPC470500
Intermediate Similarity	0.7527	NPC283152
Intermediate Similarity	0.7527	NPC204385
Intermediate Similarity	0.7524	NPC470018
Intermediate Similarity	0.7515	NPC471323
Intermediate Similarity	0.7513	NPC176538
Intermediate Similarity	0.7513	NPC471448
Intermediate Similarity	0.75	NPC266551
Intermediate Similarity	0.75	NPC14651
Intermediate Similarity	0.75	NPC161887
Intermediate Similarity	0.75	NPC206201
Intermediate Similarity	0.75	NPC121658
Intermediate Similarity	0.75	NPC219963
Intermediate Similarity	0.7488	NPC46451
Intermediate Similarity	0.7488	NPC208522
Intermediate Similarity	0.7488	NPC74575
Intermediate Similarity	0.7475	NPC469589
Intermediate Similarity	0.7473	NPC203754
Intermediate Similarity	0.7473	NPC150048
Intermediate Similarity	0.746	NPC469390
Intermediate Similarity	0.7444	NPC476518
Intermediate Similarity	0.7444	NPC314940
Intermediate Similarity	0.7444	NPC473764
Intermediate Similarity	0.7433	NPC61350
Intermediate Similarity	0.743	NPC98187
Intermediate Similarity	0.7429	NPC49547
Intermediate Similarity	0.7426	NPC170114
Intermediate Similarity	0.7424	NPC470931
Intermediate Similarity	0.7424	NPC82548
Intermediate Similarity	0.7423	NPC19872
Intermediate Similarity	0.7419	NPC62069
Intermediate Similarity	0.7416	NPC24019
Intermediate Similarity	0.7413	NPC162530
Intermediate Similarity	0.7411	NPC472111
Intermediate Similarity	0.7398	NPC245816
Intermediate Similarity	0.7398	NPC476138
Intermediate Similarity	0.7379	NPC216612
Intermediate Similarity	0.7379	NPC280272
Intermediate Similarity	0.7377	NPC288943
Intermediate Similarity	0.7376	NPC470549
Intermediate Similarity	0.7363	NPC316981
Intermediate Similarity	0.736	NPC475070
Intermediate Similarity	0.736	NPC210256
Intermediate Similarity	0.7358	NPC70956
Intermediate Similarity	0.7358	NPC243834
Intermediate Similarity	0.7354	NPC44354
Intermediate Similarity	0.7344	NPC146724
Intermediate Similarity	0.7343	NPC322482
Intermediate Similarity	0.734	NPC274982
Intermediate Similarity	0.7337	NPC477111
Intermediate Similarity	0.7337	NPC287208
Intermediate Similarity	0.7337	NPC475910
Intermediate Similarity	0.7336	NPC11408
Intermediate Similarity	0.7333	NPC315957
Intermediate Similarity	0.7333	NPC329747
Intermediate Similarity	0.733	NPC310118
Intermediate Similarity	0.733	NPC60621
Intermediate Similarity	0.732	NPC127085
Intermediate Similarity	0.7318	NPC118511
Intermediate Similarity	0.7317	NPC17565
Intermediate Similarity	0.7304	NPC473513
Intermediate Similarity	0.7302	NPC66083
Intermediate Similarity	0.7302	NPC46580
Intermediate Similarity	0.73	NPC174672
Intermediate Similarity	0.7287	NPC314002
Intermediate Similarity	0.7281	NPC15406
Intermediate Similarity	0.7269	NPC217554
Intermediate Similarity	0.7269	NPC210296
Intermediate Similarity	0.7268	NPC111624
Intermediate Similarity	0.7264	NPC5145
Intermediate Similarity	0.7255	NPC470799
Intermediate Similarity	0.7255	NPC8022
Intermediate Similarity	0.7251	NPC469792
Intermediate Similarity	0.7251	NPC278525
Intermediate Similarity	0.7249	NPC171171
Intermediate Similarity	0.7243	NPC470017
Intermediate Similarity	0.7241	NPC471080
Intermediate Similarity	0.7241	NPC469592
Intermediate Similarity	0.724	NPC56170
Intermediate Similarity	0.7239	NPC471313
Intermediate Similarity	0.7239	NPC471311
Intermediate Similarity	0.7234	NPC204717
Intermediate Similarity	0.7234	NPC84478
Intermediate Similarity	0.723	NPC22481
Intermediate Similarity	0.7222	NPC53144
Intermediate Similarity	0.7216	NPC13880
Intermediate Similarity	0.7213	NPC252590
Intermediate Similarity	0.7209	NPC470022
Intermediate Similarity	0.7207	NPC25899
Intermediate Similarity	0.7204	NPC246381
Intermediate Similarity	0.7204	NPC476997
Intermediate Similarity	0.72	NPC193777
Intermediate Similarity	0.7198	NPC132642
Intermediate Similarity	0.7196	NPC90875
Intermediate Similarity	0.7196	NPC42591
Intermediate Similarity	0.7192	NPC26679
Intermediate Similarity	0.719	NPC214980
Intermediate Similarity	0.7183	NPC233334
Intermediate Similarity	0.7182	NPC477975
Intermediate Similarity	0.7181	NPC220765
Intermediate Similarity	0.7179	NPC77555
Intermediate Similarity	0.7178	NPC199667

Drug Structure

NPD7414 OpenBabel08211712022D 38 41 0 0 0 0 0 0 0 0999 V2000 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 1.7321 1.0000 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 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -0.0000 1.0000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 -4.3301 1.5000 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 6.0622 -1.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 25 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 31 2 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 24 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 29 33 2 3 0 0 0 29 34 1 0 0 0 0 30 32 2 3 0 0 0 30 35 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000445
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9811357
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.22
ALogP	-0.3498
MLogP	4.1
XLogP	7.976
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	87.3
RO5 Violation	1