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

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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

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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