NPASS drugs

Drug Information

Drug ID:	NPD7154
Drug Name:	Ecraprost; AS-013
Molecular Formula:	C28H48O6
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC)O
Standard InCHI:	InChI=1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1
Standard InCHIKey:	HITYEEHTEOQBAC-OSIGYOHNSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7154

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	101
0.1-0.2	639
0.2-0.3	2722
0.3-0.4	6708
0.4-0.5	10665
0.5-0.6	5508
0.6-0.7	4035
0.7-0.8	501
0.8-0.85	10
0.85-0.9	1
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	0.8765	NPC88735
Intermediate Similarity	0.8395	NPC39547
Intermediate Similarity	0.8395	NPC323249
Intermediate Similarity	0.8395	NPC260814
Intermediate Similarity	0.8395	NPC27949
Intermediate Similarity	0.8375	NPC279537
Intermediate Similarity	0.8372	NPC316629
Intermediate Similarity	0.8214	NPC7414
Intermediate Similarity	0.8171	NPC192006
Intermediate Similarity	0.8095	NPC47031
Intermediate Similarity	0.8095	NPC316844
Intermediate Similarity	0.7976	NPC115418
Intermediate Similarity	0.7975	NPC4299
Intermediate Similarity	0.7955	NPC86005
Intermediate Similarity	0.7955	NPC477959
Intermediate Similarity	0.7931	NPC255307
Intermediate Similarity	0.7882	NPC52861
Intermediate Similarity	0.7882	NPC470241
Intermediate Similarity	0.7857	NPC201225
Intermediate Similarity	0.7848	NPC101622
Intermediate Similarity	0.7841	NPC475461
Intermediate Similarity	0.7841	NPC305475
Intermediate Similarity	0.7831	NPC320630
Intermediate Similarity	0.7831	NPC7563
Intermediate Similarity	0.7831	NPC116177
Intermediate Similarity	0.7816	NPC114979
Intermediate Similarity	0.7816	NPC141193
Intermediate Similarity	0.7816	NPC96259
Intermediate Similarity	0.7816	NPC476804
Intermediate Similarity	0.7816	NPC191476
Intermediate Similarity	0.7816	NPC295799
Intermediate Similarity	0.7805	NPC324762
Intermediate Similarity	0.7791	NPC89555
Intermediate Similarity	0.7791	NPC474252
Intermediate Similarity	0.7778	NPC51358
Intermediate Similarity	0.7778	NPC307092
Intermediate Similarity	0.7753	NPC237540
Intermediate Similarity	0.7742	NPC54905
Intermediate Similarity	0.7742	NPC314009
Intermediate Similarity	0.7738	NPC121200
Intermediate Similarity	0.7738	NPC11796
Intermediate Similarity	0.7738	NPC267231
Intermediate Similarity	0.7738	NPC108816
Intermediate Similarity	0.7738	NPC218817
Intermediate Similarity	0.7738	NPC93763
Intermediate Similarity	0.7727	NPC165162
Intermediate Similarity	0.7711	NPC61863
Intermediate Similarity	0.7711	NPC12740
Intermediate Similarity	0.7711	NPC110461
Intermediate Similarity	0.7701	NPC169575
Intermediate Similarity	0.7701	NPC473390
Intermediate Similarity	0.7701	NPC40746
Intermediate Similarity	0.7701	NPC131669
Intermediate Similarity	0.7701	NPC69469
Intermediate Similarity	0.7692	NPC313670
Intermediate Similarity	0.7692	NPC473448
Intermediate Similarity	0.7692	NPC129419
Intermediate Similarity	0.7683	NPC227396
Intermediate Similarity	0.7674	NPC24417
Intermediate Similarity	0.7674	NPC325031
Intermediate Similarity	0.7667	NPC26078
Intermediate Similarity	0.7667	NPC473658
Intermediate Similarity	0.7647	NPC89128
Intermediate Similarity	0.764	NPC116575
Intermediate Similarity	0.7619	NPC281296
Intermediate Similarity	0.7619	NPC107668
Intermediate Similarity	0.7614	NPC158756
Intermediate Similarity	0.7614	NPC474776
Intermediate Similarity	0.7614	NPC31086
Intermediate Similarity	0.7614	NPC165287
Intermediate Similarity	0.7595	NPC99619
Intermediate Similarity	0.7595	NPC26500
Intermediate Similarity	0.759	NPC199445
Intermediate Similarity	0.7586	NPC229825
Intermediate Similarity	0.7582	NPC268298
Intermediate Similarity	0.7582	NPC477215
Intermediate Similarity	0.7582	NPC476388
Intermediate Similarity	0.7579	NPC53844
Intermediate Similarity	0.7561	NPC477085
Intermediate Similarity	0.7556	NPC179659
Intermediate Similarity	0.7553	NPC304886
Intermediate Similarity	0.7553	NPC472469
Intermediate Similarity	0.7531	NPC318766
Intermediate Similarity	0.7529	NPC471465
Intermediate Similarity	0.7529	NPC127526
Intermediate Similarity	0.7529	NPC196653
Intermediate Similarity	0.7528	NPC242233
Intermediate Similarity	0.7528	NPC261380
Intermediate Similarity	0.7528	NPC125290
Intermediate Similarity	0.7528	NPC470755
Intermediate Similarity	0.75	NPC469368
Intermediate Similarity	0.75	NPC145666
Intermediate Similarity	0.75	NPC271070
Intermediate Similarity	0.75	NPC250315
Intermediate Similarity	0.75	NPC166554
Intermediate Similarity	0.75	NPC474761
Intermediate Similarity	0.75	NPC476004
Intermediate Similarity	0.75	NPC273508
Intermediate Similarity	0.75	NPC474447
Intermediate Similarity	0.75	NPC209327
Intermediate Similarity	0.75	NPC475855
Intermediate Similarity	0.7473	NPC476803
Intermediate Similarity	0.7473	NPC476805
Intermediate Similarity	0.7473	NPC475819
Intermediate Similarity	0.7471	NPC191711
Intermediate Similarity	0.7471	NPC471325
Intermediate Similarity	0.7471	NPC112868
Intermediate Similarity	0.747	NPC474551
Intermediate Similarity	0.747	NPC140287
Intermediate Similarity	0.747	NPC472966
Intermediate Similarity	0.7449	NPC118405
Intermediate Similarity	0.7447	NPC198853
Intermediate Similarity	0.7447	NPC470010
Intermediate Similarity	0.7447	NPC262133
Intermediate Similarity	0.7447	NPC470013
Intermediate Similarity	0.7447	NPC323008
Intermediate Similarity	0.7444	NPC316426
Intermediate Similarity	0.7444	NPC150755
Intermediate Similarity	0.7444	NPC202394
Intermediate Similarity	0.7444	NPC472009
Intermediate Similarity	0.7444	NPC469910
Intermediate Similarity	0.7444	NPC469483
Intermediate Similarity	0.7444	NPC315395
Intermediate Similarity	0.7444	NPC261721
Intermediate Similarity	0.7444	NPC476982
Intermediate Similarity	0.7442	NPC475210
Intermediate Similarity	0.7442	NPC470239
Intermediate Similarity	0.7442	NPC470244
Intermediate Similarity	0.7442	NPC471537
Intermediate Similarity	0.7442	NPC167881
Intermediate Similarity	0.7442	NPC98557
Intermediate Similarity	0.7439	NPC319163
Intermediate Similarity	0.7439	NPC477086
Intermediate Similarity	0.7439	NPC472254
Intermediate Similarity	0.7439	NPC477087
Intermediate Similarity	0.7439	NPC67076
Intermediate Similarity	0.7419	NPC111114
Intermediate Similarity	0.7419	NPC261607
Intermediate Similarity	0.7419	NPC300312
Intermediate Similarity	0.7419	NPC475925
Intermediate Similarity	0.7416	NPC82297
Intermediate Similarity	0.7416	NPC70424
Intermediate Similarity	0.7416	NPC243618
Intermediate Similarity	0.7412	NPC315394
Intermediate Similarity	0.7412	NPC476439
Intermediate Similarity	0.7412	NPC84360
Intermediate Similarity	0.7412	NPC97516
Intermediate Similarity	0.7403	NPC201939
Intermediate Similarity	0.7403	NPC174560
Intermediate Similarity	0.7403	NPC125312
Intermediate Similarity	0.74	NPC475661
Intermediate Similarity	0.74	NPC473488
Intermediate Similarity	0.7396	NPC161493
Intermediate Similarity	0.7391	NPC212598
Intermediate Similarity	0.7391	NPC218927
Intermediate Similarity	0.7391	NPC206001
Intermediate Similarity	0.7391	NPC474032
Intermediate Similarity	0.7391	NPC295312
Intermediate Similarity	0.7386	NPC85772
Intermediate Similarity	0.7381	NPC60718
Intermediate Similarity	0.7381	NPC474011
Intermediate Similarity	0.7375	NPC330426
Intermediate Similarity	0.7375	NPC22101
Intermediate Similarity	0.7375	NPC271921
Intermediate Similarity	0.7375	NPC148192
Intermediate Similarity	0.7375	NPC104537
Intermediate Similarity	0.7375	NPC127091
Intermediate Similarity	0.7368	NPC170120
Intermediate Similarity	0.7368	NPC213698
Intermediate Similarity	0.7368	NPC36954
Intermediate Similarity	0.7368	NPC91408
Intermediate Similarity	0.7363	NPC72513
Intermediate Similarity	0.7363	NPC160138
Intermediate Similarity	0.7363	NPC312561
Intermediate Similarity	0.7363	NPC472007
Intermediate Similarity	0.7363	NPC128644
Intermediate Similarity	0.7363	NPC471738
Intermediate Similarity	0.7363	NPC474765
Intermediate Similarity	0.7356	NPC103634
Intermediate Similarity	0.7356	NPC200446
Intermediate Similarity	0.7349	NPC238425
Intermediate Similarity	0.7349	NPC472018
Intermediate Similarity	0.7349	NPC474543
Intermediate Similarity	0.7347	NPC115899
Intermediate Similarity	0.7342	NPC136164
Intermediate Similarity	0.7342	NPC255863
Intermediate Similarity	0.7342	NPC245947
Intermediate Similarity	0.734	NPC469692
Intermediate Similarity	0.734	NPC475838
Intermediate Similarity	0.734	NPC475912
Intermediate Similarity	0.734	NPC125674
Intermediate Similarity	0.734	NPC469645
Intermediate Similarity	0.734	NPC228451
Intermediate Similarity	0.7333	NPC21469
Intermediate Similarity	0.7333	NPC329738
Intermediate Similarity	0.7333	NPC78089
Intermediate Similarity	0.7333	NPC137033
Intermediate Similarity	0.7333	NPC474369
Intermediate Similarity	0.7326	NPC299235
Intermediate Similarity	0.7326	NPC172066

Drug Structure

NPD7154 OpenBabel08211711362D 36 36 0 0 1 0 0 0 0 0999 V2000 6.2370 -4.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2796 3.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 3.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 -3.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8783 2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 2.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.4646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 2 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 -4.4825 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 2.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 28 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 20 33 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 15 1 6 0 0 0 22 29 1 0 0 0 0 23 19 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 25 30 1 1 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002523
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.35
ALogP	-3.5596
MLogP	3.88
XLogP	6.062
HDA	6
HBD	2
Rotatable Bonds	26
TPSA	93.06
RO5 Violation	2