NPASS drugs

Drug Information

Drug ID:	NPD6928
Drug Name:	PYM-50028
Molecular Formula:	C27H44O3
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
Standard InCHI:	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Standard InCHIKey:	GMBQZIIUCVWOCD-UQHLGXRBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6928

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	203
0.1-0.2	2309
0.2-0.3	8209
0.3-0.4	10067
0.4-0.5	3765
0.5-0.6	3806
0.6-0.7	1833
0.7-0.8	513
0.8-0.85	128
0.85-0.9	49
0.9-0.95	4
0.95-1	4

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	1.0	NPC257296
High Similarity	1.0	NPC248944
High Similarity	1.0	NPC7479
High Similarity	0.9737	NPC296734
High Similarity	0.9487	NPC227260
High Similarity	0.9367	NPC232044
High Similarity	0.9367	NPC273290
High Similarity	0.9231	NPC470611
High Similarity	0.881	NPC473542
High Similarity	0.8706	NPC149966

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Drug Structure

NPD6928 OpenBabel08211710072D 31 36 0 0 1 0 0 0 0 0999 V2000 3.5890 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -2.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 -3.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -4.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -4.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -3.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -0.7848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1275 -2.7242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9687 -4.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4451 -1.7541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4457 -2.7252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6039 -1.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -0.2998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -1.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2869 -3.2102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7638 -1.7548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5702 -0.7848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8094 -4.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4151 -5.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 1 1 6 0 0 0 17 24 1 0 0 0 0 17 27 1 1 0 0 0 18 25 1 1 0 0 0 19 28 1 6 0 0 0 20 6 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 6 0 0 0 25 3 1 6 0 0 0 26 4 1 6 0 0 0 27 12 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010892
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.33
ALogP	0.3408
MLogP	4.1
XLogP	7.306
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	38.69
RO5 Violation	1