NPASS drugs

Drug Information

Drug ID:	NPD7132
Drug Name:
Molecular Formula:	C28H41N3O4
Canonical SMILES:	CCCCN1C(=O)C(CC2CCCCC2)N=C(C21CCN(CC2)Cc1ccc2c(c1)OCCO2)O
Standard InCHI:	InChI=1S/C28H41N3O4/c1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24/h9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33)
Standard InCHIKey:	VBONNDPACFTZMX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7132

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	181
0.1-0.2	1031
0.2-0.3	3708
0.3-0.4	8923
0.4-0.5	4234
0.5-0.6	10672
0.6-0.7	1830
0.7-0.8	304
0.8-0.85	7
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	0.8488	NPC164608
Intermediate Similarity	0.8295	NPC32064
Intermediate Similarity	0.8212	NPC138083
Intermediate Similarity	0.8167	NPC276120
Intermediate Similarity	0.8033	NPC174122
Intermediate Similarity	0.8033	NPC64140
Intermediate Similarity	0.8011	NPC149962
Intermediate Similarity	0.7978	NPC234069
Intermediate Similarity	0.7968	NPC144314
Intermediate Similarity	0.7937	NPC242728
Intermediate Similarity	0.7935	NPC29531
Intermediate Similarity	0.7926	NPC50548
Intermediate Similarity	0.7884	NPC123859
Intermediate Similarity	0.7861	NPC471563
Intermediate Similarity	0.7816	NPC216816
Intermediate Similarity	0.7812	NPC473460
Intermediate Similarity	0.7809	NPC66573
Intermediate Similarity	0.7738	NPC9373
Intermediate Similarity	0.7717	NPC315542
Intermediate Similarity	0.768	NPC473422
Intermediate Similarity	0.7627	NPC254700
Intermediate Similarity	0.7622	NPC102760
Intermediate Similarity	0.7614	NPC471561
Intermediate Similarity	0.76	NPC25084
Intermediate Similarity	0.76	NPC247639
Intermediate Similarity	0.7598	NPC268503
Intermediate Similarity	0.7598	NPC240841
Intermediate Similarity	0.7598	NPC317272
Intermediate Similarity	0.7598	NPC42549
Intermediate Similarity	0.7598	NPC250846
Intermediate Similarity	0.7598	NPC256012
Intermediate Similarity	0.7572	NPC476568
Intermediate Similarity	0.7544	NPC324081
Intermediate Similarity	0.7543	NPC287757
Intermediate Similarity	0.7543	NPC319320
Intermediate Similarity	0.7513	NPC473378
Intermediate Similarity	0.7513	NPC267414
Intermediate Similarity	0.7513	NPC473407
Intermediate Similarity	0.75	NPC222524
Intermediate Similarity	0.745	NPC471532
Intermediate Similarity	0.7427	NPC185838
Intermediate Similarity	0.7414	NPC97221
Intermediate Similarity	0.7414	NPC220858
Intermediate Similarity	0.7414	NPC88249
Intermediate Similarity	0.7414	NPC192768
Intermediate Similarity	0.7414	NPC151895
Intermediate Similarity	0.7412	NPC136860
Intermediate Similarity	0.7412	NPC128019
Intermediate Similarity	0.7412	NPC476567
Intermediate Similarity	0.7403	NPC196091
Intermediate Similarity	0.7399	NPC135538
Intermediate Similarity	0.7399	NPC147390
Intermediate Similarity	0.7399	NPC7467
Intermediate Similarity	0.7399	NPC24233
Intermediate Similarity	0.7399	NPC476571
Intermediate Similarity	0.7399	NPC428
Intermediate Similarity	0.7399	NPC246587
Intermediate Similarity	0.7396	NPC213206
Intermediate Similarity	0.7396	NPC474915
Intermediate Similarity	0.7396	NPC188163
Intermediate Similarity	0.7396	NPC328750
Intermediate Similarity	0.7389	NPC476569
Intermediate Similarity	0.7389	NPC475393
Intermediate Similarity	0.7382	NPC318805
Intermediate Similarity	0.7382	NPC41122
Intermediate Similarity	0.738	NPC195538
Intermediate Similarity	0.7377	NPC473354
Intermediate Similarity	0.7354	NPC249996
Intermediate Similarity	0.7348	NPC121275
Intermediate Similarity	0.7348	NPC284183
Intermediate Similarity	0.7348	NPC4138
Intermediate Similarity	0.7345	NPC278799
Intermediate Similarity	0.7345	NPC207757
Intermediate Similarity	0.7345	NPC172765
Intermediate Similarity	0.7345	NPC189266
Intermediate Similarity	0.7345	NPC110416
Intermediate Similarity	0.7345	NPC2413
Intermediate Similarity	0.7345	NPC5238
Intermediate Similarity	0.7345	NPC127674
Intermediate Similarity	0.7345	NPC276588
Intermediate Similarity	0.7345	NPC54379
Intermediate Similarity	0.7345	NPC187022
Intermediate Similarity	0.7345	NPC469817
Intermediate Similarity	0.7345	NPC295691
Intermediate Similarity	0.7345	NPC184026
Intermediate Similarity	0.7345	NPC204828
Intermediate Similarity	0.7345	NPC80129
Intermediate Similarity	0.7345	NPC193949
Intermediate Similarity	0.7345	NPC39701
Intermediate Similarity	0.7345	NPC249797
Intermediate Similarity	0.7343	NPC250960
Intermediate Similarity	0.7343	NPC71539
Intermediate Similarity	0.7341	NPC476151
Intermediate Similarity	0.7341	NPC106295
Intermediate Similarity	0.7341	NPC476144
Intermediate Similarity	0.7341	NPC191376
Intermediate Similarity	0.7341	NPC51957
Intermediate Similarity	0.7341	NPC321505
Intermediate Similarity	0.7341	NPC16107
Intermediate Similarity	0.7341	NPC179825
Intermediate Similarity	0.7341	NPC210437
Intermediate Similarity	0.734	NPC476202
Intermediate Similarity	0.7337	NPC475215
Intermediate Similarity	0.7337	NPC314682
Intermediate Similarity	0.7337	NPC108434
Intermediate Similarity	0.7321	NPC266994
Intermediate Similarity	0.732	NPC234318
Intermediate Similarity	0.7308	NPC471568
Intermediate Similarity	0.7308	NPC473693
Intermediate Similarity	0.7306	NPC85381
Intermediate Similarity	0.7304	NPC471531
Intermediate Similarity	0.7302	NPC116007
Intermediate Similarity	0.7301	NPC172403
Intermediate Similarity	0.7293	NPC473502
Intermediate Similarity	0.7293	NPC233650
Intermediate Similarity	0.7283	NPC159767
Intermediate Similarity	0.7283	NPC155506
Intermediate Similarity	0.7278	NPC135006
Intermediate Similarity	0.7277	NPC283207
Intermediate Similarity	0.7273	NPC119669
Intermediate Similarity	0.7268	NPC477258
Intermediate Similarity	0.7267	NPC16188
Intermediate Similarity	0.7257	NPC103379
Intermediate Similarity	0.7257	NPC477565
Intermediate Similarity	0.7253	NPC186617
Intermediate Similarity	0.7253	NPC169743
Intermediate Similarity	0.7253	NPC134858
Intermediate Similarity	0.7251	NPC74216
Intermediate Similarity	0.7234	NPC220961
Intermediate Similarity	0.7231	NPC24228
Intermediate Similarity	0.7228	NPC137627
Intermediate Similarity	0.7228	NPC306804
Intermediate Similarity	0.7225	NPC124626
Intermediate Similarity	0.7225	NPC477259
Intermediate Similarity	0.7225	NPC169387
Intermediate Similarity	0.7222	NPC59028
Intermediate Similarity	0.7222	NPC92191
Intermediate Similarity	0.722	NPC38964
Intermediate Similarity	0.7219	NPC225745
Intermediate Similarity	0.7216	NPC274026
Intermediate Similarity	0.7208	NPC475654
Intermediate Similarity	0.7207	NPC57512
Intermediate Similarity	0.7202	NPC11147
Intermediate Similarity	0.7202	NPC473716
Intermediate Similarity	0.7202	NPC475597
Intermediate Similarity	0.7198	NPC107938
Intermediate Similarity	0.7198	NPC294516
Intermediate Similarity	0.7196	NPC286119
Intermediate Similarity	0.7196	NPC294951
Intermediate Similarity	0.7189	NPC476227
Intermediate Similarity	0.7189	NPC109925
Intermediate Similarity	0.7189	NPC279871
Intermediate Similarity	0.7188	NPC208890
Intermediate Similarity	0.7182	NPC158900
Intermediate Similarity	0.7182	NPC472923
Intermediate Similarity	0.7181	NPC476321
Intermediate Similarity	0.7176	NPC231572
Intermediate Similarity	0.7175	NPC476579
Intermediate Similarity	0.7174	NPC150879
Intermediate Similarity	0.7174	NPC210140
Intermediate Similarity	0.7174	NPC230611
Intermediate Similarity	0.7166	NPC475421
Intermediate Similarity	0.716	NPC242159
Intermediate Similarity	0.716	NPC313694
Intermediate Similarity	0.7159	NPC60538
Intermediate Similarity	0.7159	NPC207824
Intermediate Similarity	0.7159	NPC92541
Intermediate Similarity	0.7158	NPC54654
Intermediate Similarity	0.7158	NPC217748
Intermediate Similarity	0.7158	NPC182052
Intermediate Similarity	0.7158	NPC7715
Intermediate Similarity	0.7158	NPC311973
Intermediate Similarity	0.7158	NPC285931
Intermediate Similarity	0.7158	NPC90998
Intermediate Similarity	0.7158	NPC229373
Intermediate Similarity	0.7158	NPC239824
Intermediate Similarity	0.7158	NPC279228
Intermediate Similarity	0.7158	NPC185639
Intermediate Similarity	0.7158	NPC271013
Intermediate Similarity	0.7158	NPC104196
Intermediate Similarity	0.7158	NPC49075
Intermediate Similarity	0.7158	NPC258657
Intermediate Similarity	0.7158	NPC290582
Intermediate Similarity	0.7158	NPC30779
Intermediate Similarity	0.7158	NPC15414
Intermediate Similarity	0.7158	NPC42663
Intermediate Similarity	0.7158	NPC222661
Intermediate Similarity	0.7158	NPC223690
Intermediate Similarity	0.7158	NPC251735
Intermediate Similarity	0.7158	NPC231198
Intermediate Similarity	0.7158	NPC181796
Intermediate Similarity	0.7158	NPC328155
Intermediate Similarity	0.7158	NPC8836
Intermediate Similarity	0.7158	NPC290005
Intermediate Similarity	0.7151	NPC317439
Intermediate Similarity	0.7151	NPC76682
Intermediate Similarity	0.7151	NPC227060
Intermediate Similarity	0.7151	NPC115284
Intermediate Similarity	0.7151	NPC276890
Intermediate Similarity	0.7151	NPC198498

Drug Structure

NPD7132 OpenBabel08211711362D 36 40 0 0 1 0 0 0 0 0999 V2000 0.0000 3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 5.1962 1.0000 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 0.8660 0.5000 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 0.0000 1.0000 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 2.5981 -0.5000 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 -2.5000 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 4.3301 -0.5000 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 -3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 3 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 5.1962 -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 0.8660 -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 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 31 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000589
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	491774
ChEBI
CAS Number

Drug Properties

Molecular Weight	483.31
ALogP	-2.8878
MLogP	3.77
XLogP	4.67
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	74.6
RO5 Violation	0