NPASS drugs

Drug Information

Drug ID:	NPD6435
Drug Name:	Unoprostone Isopropyl
Molecular Formula:	C25H44O5
Canonical SMILES:	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O
Standard InCHI:	InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1
Standard InCHIKey:	XXUPXHKCPIKWLR-JHUOEJJVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6435

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	111
0.1-0.2	727
0.2-0.3	3580
0.3-0.4	9961
0.4-0.5	6599
0.5-0.6	5227
0.6-0.7	4223
0.7-0.8	448
0.8-0.85	9
0.85-0.9	5
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	0.8875	NPC88735
High Similarity	0.85	NPC323249
High Similarity	0.85	NPC260814
High Similarity	0.85	NPC27949
High Similarity	0.85	NPC39547
Intermediate Similarity	0.8481	NPC279537
Intermediate Similarity	0.8415	NPC47031
Intermediate Similarity	0.8313	NPC7414
Intermediate Similarity	0.8242	NPC87090
Intermediate Similarity	0.8193	NPC316844
Intermediate Similarity	0.8193	NPC191711
Intermediate Similarity	0.8171	NPC201225
Intermediate Similarity	0.8072	NPC115418
Intermediate Similarity	0.8046	NPC316629
Intermediate Similarity	0.7979	NPC477356
Intermediate Similarity	0.7957	NPC477355
Intermediate Similarity	0.7952	NPC164308
Intermediate Similarity	0.7895	NPC118405
Intermediate Similarity	0.7857	NPC51507
Intermediate Similarity	0.7857	NPC103634
Intermediate Similarity	0.7849	NPC475438
Intermediate Similarity	0.7831	NPC218817
Intermediate Similarity	0.7831	NPC192006
Intermediate Similarity	0.7831	NPC11796
Intermediate Similarity	0.7816	NPC475206
Intermediate Similarity	0.7802	NPC109414
Intermediate Similarity	0.7802	NPC477361
Intermediate Similarity	0.7802	NPC202824
Intermediate Similarity	0.7791	NPC52609
Intermediate Similarity	0.7791	NPC1761
Intermediate Similarity	0.7789	NPC477950
Intermediate Similarity	0.7765	NPC470241
Intermediate Similarity	0.7753	NPC294480
Intermediate Similarity	0.7738	NPC469690
Intermediate Similarity	0.7738	NPC469620
Intermediate Similarity	0.7727	NPC475753
Intermediate Similarity	0.7711	NPC276769
Intermediate Similarity	0.7708	NPC473928
Intermediate Similarity	0.7701	NPC165287
Intermediate Similarity	0.7692	NPC154101
Intermediate Similarity	0.7692	NPC60120
Intermediate Similarity	0.7667	NPC117405
Intermediate Similarity	0.7667	NPC52198
Intermediate Similarity	0.766	NPC472290
Intermediate Similarity	0.7647	NPC200446
Intermediate Similarity	0.764	NPC312215
Intermediate Similarity	0.7634	NPC472469
Intermediate Similarity	0.7634	NPC469599
Intermediate Similarity	0.7604	NPC474327
Intermediate Similarity	0.7595	NPC209327
Intermediate Similarity	0.7595	NPC273508
Intermediate Similarity	0.759	NPC469514
Intermediate Similarity	0.759	NPC469646
Intermediate Similarity	0.7582	NPC123854
Intermediate Similarity	0.7582	NPC46281
Intermediate Similarity	0.7579	NPC470188
Intermediate Similarity	0.7564	NPC154728
Intermediate Similarity	0.7564	NPC304665
Intermediate Similarity	0.7564	NPC126899
Intermediate Similarity	0.7561	NPC472966
Intermediate Similarity	0.7556	NPC183546
Intermediate Similarity	0.7556	NPC475712
Intermediate Similarity	0.7556	NPC247406
Intermediate Similarity	0.7556	NPC48866
Intermediate Similarity	0.7553	NPC477354
Intermediate Similarity	0.7551	NPC29705
Intermediate Similarity	0.7551	NPC235889
Intermediate Similarity	0.7529	NPC209995
Intermediate Similarity	0.7528	NPC212843
Intermediate Similarity	0.75	NPC281296
Intermediate Similarity	0.75	NPC218383
Intermediate Similarity	0.75	NPC221282
Intermediate Similarity	0.7475	NPC181265
Intermediate Similarity	0.7474	NPC161493
Intermediate Similarity	0.7474	NPC57416
Intermediate Similarity	0.7474	NPC69385
Intermediate Similarity	0.7474	NPC107243
Intermediate Similarity	0.7473	NPC118193
Intermediate Similarity	0.7473	NPC54689
Intermediate Similarity	0.7473	NPC256902
Intermediate Similarity	0.7473	NPC97577
Intermediate Similarity	0.7473	NPC474679
Intermediate Similarity	0.7471	NPC89555
Intermediate Similarity	0.747	NPC113639
Intermediate Similarity	0.747	NPC217725
Intermediate Similarity	0.7468	NPC148192
Intermediate Similarity	0.7468	NPC330426
Intermediate Similarity	0.7468	NPC127091
Intermediate Similarity	0.7468	NPC22101
Intermediate Similarity	0.7468	NPC104537
Intermediate Similarity	0.7468	NPC271921
Intermediate Similarity	0.7449	NPC140723
Intermediate Similarity	0.7447	NPC314009
Intermediate Similarity	0.7447	NPC213698
Intermediate Similarity	0.7447	NPC54905
Intermediate Similarity	0.7444	NPC477959
Intermediate Similarity	0.7444	NPC475405
Intermediate Similarity	0.7444	NPC237540
Intermediate Similarity	0.7444	NPC86005
Intermediate Similarity	0.7439	NPC167145
Intermediate Similarity	0.7423	NPC476223
Intermediate Similarity	0.7423	NPC224720
Intermediate Similarity	0.7423	NPC476240
Intermediate Similarity	0.7419	NPC206810
Intermediate Similarity	0.7419	NPC66429
Intermediate Similarity	0.7419	NPC125180
Intermediate Similarity	0.7419	NPC152897
Intermediate Similarity	0.7416	NPC28887
Intermediate Similarity	0.7416	NPC329738
Intermediate Similarity	0.7412	NPC469495
Intermediate Similarity	0.7412	NPC121200
Intermediate Similarity	0.7412	NPC127526
Intermediate Similarity	0.74	NPC44063
Intermediate Similarity	0.7396	NPC222011
Intermediate Similarity	0.7396	NPC477854
Intermediate Similarity	0.7391	NPC473448
Intermediate Similarity	0.7386	NPC108045
Intermediate Similarity	0.7386	NPC475622
Intermediate Similarity	0.7386	NPC111409
Intermediate Similarity	0.7375	NPC324981
Intermediate Similarity	0.7375	NPC48218
Intermediate Similarity	0.7375	NPC141481
Intermediate Similarity	0.7375	NPC476614
Intermediate Similarity	0.7375	NPC473559
Intermediate Similarity	0.7368	NPC42042
Intermediate Similarity	0.7368	NPC213078
Intermediate Similarity	0.7368	NPC185553
Intermediate Similarity	0.7356	NPC39411
Intermediate Similarity	0.7356	NPC52861
Intermediate Similarity	0.7356	NPC255580
Intermediate Similarity	0.7349	NPC330016
Intermediate Similarity	0.7347	NPC78127
Intermediate Similarity	0.7347	NPC471757
Intermediate Similarity	0.7347	NPC49393
Intermediate Similarity	0.7347	NPC105725
Intermediate Similarity	0.734	NPC289004
Intermediate Similarity	0.734	NPC127019
Intermediate Similarity	0.734	NPC90453
Intermediate Similarity	0.734	NPC7165
Intermediate Similarity	0.7333	NPC236692
Intermediate Similarity	0.7333	NPC184461
Intermediate Similarity	0.7333	NPC309757
Intermediate Similarity	0.7333	NPC70555
Intermediate Similarity	0.7333	NPC70422
Intermediate Similarity	0.7333	NPC104961
Intermediate Similarity	0.7326	NPC84185
Intermediate Similarity	0.7326	NPC66677
Intermediate Similarity	0.7326	NPC82488
Intermediate Similarity	0.7326	NPC308545
Intermediate Similarity	0.7326	NPC471890
Intermediate Similarity	0.7326	NPC226226
Intermediate Similarity	0.7326	NPC55304
Intermediate Similarity	0.732	NPC476274
Intermediate Similarity	0.732	NPC477521
Intermediate Similarity	0.7312	NPC184463
Intermediate Similarity	0.7312	NPC36491
Intermediate Similarity	0.7312	NPC45269
Intermediate Similarity	0.7303	NPC9868
Intermediate Similarity	0.7303	NPC141193
Intermediate Similarity	0.7303	NPC476804
Intermediate Similarity	0.7303	NPC96259
Intermediate Similarity	0.7303	NPC474776
Intermediate Similarity	0.7303	NPC475732
Intermediate Similarity	0.73	NPC196528
Intermediate Similarity	0.73	NPC231530
Intermediate Similarity	0.73	NPC278628
Intermediate Similarity	0.7294	NPC476439
Intermediate Similarity	0.7292	NPC477949
Intermediate Similarity	0.7292	NPC169205
Intermediate Similarity	0.7292	NPC475894
Intermediate Similarity	0.7284	NPC199557
Intermediate Similarity	0.7284	NPC144511
Intermediate Similarity	0.7284	NPC22301
Intermediate Similarity	0.7284	NPC296522
Intermediate Similarity	0.7283	NPC155479
Intermediate Similarity	0.7273	NPC474252
Intermediate Similarity	0.7273	NPC174560
Intermediate Similarity	0.7273	NPC125312
Intermediate Similarity	0.7273	NPC201939
Intermediate Similarity	0.7273	NPC236390
Intermediate Similarity	0.7273	NPC474775
Intermediate Similarity	0.7263	NPC470978
Intermediate Similarity	0.7263	NPC193645
Intermediate Similarity	0.7263	NPC476488
Intermediate Similarity	0.7263	NPC470974
Intermediate Similarity	0.7263	NPC67584
Intermediate Similarity	0.7263	NPC90121
Intermediate Similarity	0.7263	NPC52044
Intermediate Similarity	0.7263	NPC263347
Intermediate Similarity	0.7263	NPC170120
Intermediate Similarity	0.7263	NPC69548
Intermediate Similarity	0.7263	NPC476487
Intermediate Similarity	0.7263	NPC275960
Intermediate Similarity	0.7263	NPC37408
Intermediate Similarity	0.7263	NPC184848
Intermediate Similarity	0.7263	NPC48803
Intermediate Similarity	0.7263	NPC20546
Intermediate Similarity	0.7262	NPC474011
Intermediate Similarity	0.7262	NPC324762
Intermediate Similarity	0.7255	NPC2766

Drug Structure

NPD6435 OpenBabel08211709092D 32 32 0 0 1 0 0 0 0 0999 V2000 7.5103 -4.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 7.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 8.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9170 -3.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 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 0.1191 7.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 0 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 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6544 6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 19 1 0 0 0 0 3 19 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 20 26 2 0 0 0 0 21 14 1 6 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 17 1 1 0 0 0 22 24 1 0 0 0 0 23 27 1 6 0 0 0 24 28 1 6 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001420
DrugBank
ChEMBL
IUPHAR/BPS	8282
PharmaGKB
KEGG Drug
PubChem CID	5282175
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.32
ALogP	-2.7552
MLogP	3.66
XLogP	5.39
HDA	5
HBD	2
Rotatable Bonds	22
TPSA	83.83
RO5 Violation	2