NPASS drugs

Drug Information

Drug ID:	NPD7531
Drug Name:
Molecular Formula:	C30H55N5O3
Canonical SMILES:	CCCCCCCCCCCCNCC(CCCCCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O
Standard InCHI:	InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3
Standard InCHIKey:	MZNMZWZGUGFQJP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7531

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	176
0.1-0.2	15679
0.2-0.3	10810
0.3-0.4	3116
0.4-0.5	891
0.5-0.6	123
0.6-0.7	80
0.7-0.8	13
0.8-0.85	2
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	0.8433	NPC109322
Intermediate Similarity	0.8079	NPC321052
Intermediate Similarity	0.7971	NPC180493
Intermediate Similarity	0.7687	NPC256849
Intermediate Similarity	0.7609	NPC252603
Intermediate Similarity	0.7556	NPC303899
Intermediate Similarity	0.7351	NPC167285
Intermediate Similarity	0.7351	NPC226184
Intermediate Similarity	0.7351	NPC76544
Intermediate Similarity	0.7319	NPC148385
Intermediate Similarity	0.7286	NPC158847
Intermediate Similarity	0.7279	NPC47936
Intermediate Similarity	0.7261	NPC326694
Intermediate Similarity	0.7214	NPC278549
Intermediate Similarity	0.7007	NPC75131
Remote Similarity	0.6923	NPC290959
Remote Similarity	0.6795	NPC317821
Remote Similarity	0.6761	NPC199790
Remote Similarity	0.6753	NPC320818
Remote Similarity	0.6647	NPC195140
Remote Similarity	0.6642	NPC476561
Remote Similarity	0.6608	NPC325906
Remote Similarity	0.6604	NPC229974
Remote Similarity	0.6587	NPC239737
Remote Similarity	0.6584	NPC189068
Remote Similarity	0.6571	NPC313897
Remote Similarity	0.655	NPC324484
Remote Similarity	0.6547	NPC476099
Remote Similarity	0.6545	NPC328479
Remote Similarity	0.6543	NPC219313
Remote Similarity	0.6543	NPC309832
Remote Similarity	0.6522	NPC107374
Remote Similarity	0.6522	NPC156461
Remote Similarity	0.6522	NPC21448
Remote Similarity	0.6481	NPC164665
Remote Similarity	0.6478	NPC161659
Remote Similarity	0.6478	NPC209525
Remote Similarity	0.6463	NPC136349
Remote Similarity	0.6442	NPC269827
Remote Similarity	0.6415	NPC129756
Remote Similarity	0.6398	NPC314152
Remote Similarity	0.6369	NPC262926
Remote Similarity	0.6329	NPC61198
Remote Similarity	0.6323	NPC246193
Remote Similarity	0.6319	NPC24589
Remote Similarity	0.6312	NPC476562
Remote Similarity	0.6304	NPC282458
Remote Similarity	0.6304	NPC78941
Remote Similarity	0.6296	NPC315642
Remote Similarity	0.6296	NPC74306
Remote Similarity	0.6294	NPC93365
Remote Similarity	0.6287	NPC85689
Remote Similarity	0.6287	NPC211025
Remote Similarity	0.6287	NPC185991
Remote Similarity	0.6272	NPC174802
Remote Similarity	0.6268	NPC119133
Remote Similarity	0.625	NPC472816
Remote Similarity	0.625	NPC33996
Remote Similarity	0.625	NPC321814
Remote Similarity	0.6233	NPC41958
Remote Similarity	0.6216	NPC313514
Remote Similarity	0.6213	NPC164952
Remote Similarity	0.6213	NPC130586
Remote Similarity	0.6213	NPC302778
Remote Similarity	0.6213	NPC212551
Remote Similarity	0.6205	NPC121222
Remote Similarity	0.62	NPC327579
Remote Similarity	0.6199	NPC226245
Remote Similarity	0.619	NPC161224
Remote Similarity	0.619	NPC313547
Remote Similarity	0.6176	NPC472834
Remote Similarity	0.614	NPC224076
Remote Similarity	0.6139	NPC57279
Remote Similarity	0.6139	NPC324009
Remote Similarity	0.6135	NPC186619
Remote Similarity	0.6131	NPC150853
Remote Similarity	0.6121	NPC89147
Remote Similarity	0.6121	NPC317746
Remote Similarity	0.6121	NPC274384
Remote Similarity	0.6105	NPC316618
Remote Similarity	0.6101	NPC319221
Remote Similarity	0.6084	NPC64705
Remote Similarity	0.6084	NPC232408
Remote Similarity	0.6082	NPC60537
Remote Similarity	0.6061	NPC318590
Remote Similarity	0.6061	NPC211820
Remote Similarity	0.6061	NPC251233
Remote Similarity	0.6059	NPC207633
Remote Similarity	0.6049	NPC30326
Remote Similarity	0.6024	NPC177169
Remote Similarity	0.6023	NPC323091
Remote Similarity	0.6014	NPC10466
Remote Similarity	0.6013	NPC104011
Remote Similarity	0.6012	NPC210947
Remote Similarity	0.6	NPC276373
Remote Similarity	0.5989	NPC189261
Remote Similarity	0.5969	NPC5802
Remote Similarity	0.5956	NPC477119
Remote Similarity	0.5954	NPC52238
Remote Similarity	0.5939	NPC157821
Remote Similarity	0.5924	NPC144223
Remote Similarity	0.592	NPC54320
Remote Similarity	0.592	NPC311197
Remote Similarity	0.592	NPC313754
Remote Similarity	0.5904	NPC477120
Remote Similarity	0.5872	NPC473646
Remote Similarity	0.5868	NPC217656
Remote Similarity	0.5864	NPC126634
Remote Similarity	0.5862	NPC472833
Remote Similarity	0.5851	NPC477118
Remote Similarity	0.5847	NPC326529
Remote Similarity	0.5815	NPC319100
Remote Similarity	0.5815	NPC324198
Remote Similarity	0.5815	NPC164845
Remote Similarity	0.5801	NPC326082
Remote Similarity	0.5783	NPC286696
Remote Similarity	0.5763	NPC18308
Remote Similarity	0.5763	NPC472832
Remote Similarity	0.5753	NPC476564
Remote Similarity	0.5731	NPC244700
Remote Similarity	0.5723	NPC180462
Remote Similarity	0.5698	NPC14590
Remote Similarity	0.5694	NPC293163
Remote Similarity	0.5691	NPC261595
Remote Similarity	0.5689	NPC185903
Remote Similarity	0.5685	NPC59314
Remote Similarity	0.5673	NPC238945
Remote Similarity	0.5659	NPC321458
Remote Similarity	0.5659	NPC324033
Remote Similarity	0.5655	NPC87981
Remote Similarity	0.5655	NPC174114
Remote Similarity	0.5647	NPC89139
Remote Similarity	0.5629	NPC470139
Remote Similarity	0.5629	NPC296437
Remote Similarity	0.5614	NPC327477
Remote Similarity	0.5602	NPC18223
Remote Similarity	0.5602	NPC237812
Remote Similarity	0.5602	NPC470141

Drug Structure

NPD7531 OpenBabel08211712022D 40 41 0 0 1 0 0 0 0 0999 V2000 -18.1865 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 1.2601 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 -18.1865 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3205 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4545 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 3.5000 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 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 3.0000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -10.3923 3.0000 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 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 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 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -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 3 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 1.7321 -1.0000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 -6.9282 2.0000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 36 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 31 39 1 0 0 0 0 36 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006887
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3081346
ChEBI
CAS Number

Drug Properties

Molecular Weight	533.43
ALogP	-6.5624
MLogP	3.88
XLogP	7.927
HDA	8
HBD	2
Rotatable Bonds	27
TPSA	90.7
RO5 Violation	2