NPASS drugs

Drug Information

Drug ID:	NPD6940
Drug Name:	cordil
Molecular Formula:	C27H45NO7
Canonical SMILES:	COC(=O)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)N
Standard InCHI:	"InChI=1S/C27H45NO7/c1-14-20(29)21(30)22(31)24(34-14)35-16-7-10-25(2)15(13-16)5-6-18-17(25)8-11-26(3)19(23(32)33-4)9-12-27(18,26)28/h14-22,24,29-31H,5-13,28H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24-,25-,26+,27-/m0/s1"
Standard InCHIKey:	HKWLCBGLVAWZRK-CBYCSKBWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6940

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	69694
0.1-0.2	121194
0.2-0.3	18776
0.3-0.4	1851
0.4-0.5	218
0.5-0.6	6
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5634	NPC526025
Remote Similarity	0.5238	NPC64235
Remote Similarity	0.5238	NPC99620
Remote Similarity	0.5238	NPC571074
Remote Similarity	0.5238	NPC579794
Remote Similarity	0.5067	NPC318452

Drug Structure

NPD6940 OpenBabel08211710072D 40 44 0 0 1 0 0 0 0 0999 V2000 -6.0200 1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 -1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8323 1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -1.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 0.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4969 -1.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1603 -1.4414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6646 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8323 -0.4805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8323 1.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1334 0.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3333 -0.9326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6195 -1.5754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8325 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4969 -0.4805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9604 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 -0.0000 -1.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8471 0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8194 -2.5149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 3.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 2.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 -0.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -1.9216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -2.2177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 -2.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 1.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9606 -0.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 -2.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 1 1 6 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 25 1 6 0 0 0 16 35 1 1 0 0 0 17 18 1 0 0 0 0 17 25 1 1 0 0 0 18 27 1 6 0 0 0 19 23 1 0 0 0 0 19 26 1 1 0 0 0 20 21 1 0 0 0 0 20 29 1 1 0 0 0 21 22 1 0 0 0 0 21 30 1 6 0 0 0 22 24 1 0 0 0 0 22 31 1 6 0 0 0 23 32 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 1 0 0 0 25 2 1 1 0 0 0 26 27 1 1 0 0 0 27 28 1 1 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004319
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.32
ALogP	-1.6576
MLogP	3.55
XLogP	3.295
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	131.47
RO5 Violation	0