NPASS drugs

Drug Information

Drug ID:	NPD6921
Drug Name:
Molecular Formula:	C27H43NO8
Canonical SMILES:	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O
Standard InCHI:	InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
Standard InCHIKey:	RSOZZQTUMVBTMR-XGUNBQNXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6921

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	82
0.1-0.2	757
0.2-0.3	2832
0.3-0.4	6488
0.4-0.5	11046
0.5-0.6	5919
0.6-0.7	3343
0.7-0.8	421
0.8-0.85	0
0.85-0.9	2
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	0.8919	NPC208461
High Similarity	0.8919	NPC289702
Intermediate Similarity	0.7928	NPC217329
Intermediate Similarity	0.7815	NPC100908
Intermediate Similarity	0.7805	NPC251310
Intermediate Similarity	0.7787	NPC213084
Intermediate Similarity	0.7787	NPC190185
Intermediate Similarity	0.7778	NPC105926
Intermediate Similarity	0.7778	NPC18945
Intermediate Similarity	0.7778	NPC265557

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Drug Structure

NPD6921 OpenBabel08211710072D 38 40 0 0 1 0 0 0 0 0999 V2000 2.0398 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7592 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 -0.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 2.9268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5347 1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3796 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.4878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6898 1.9512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8449 1.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9143 1.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 3.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -0.0000 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 -0.8449 4.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 28 1 0 0 0 0 9 28 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 29 2 0 0 0 0 16 34 1 0 0 0 0 17 25 1 6 0 0 0 17 30 1 0 0 0 0 18 27 1 0 0 0 0 18 31 2 0 0 0 0 19 32 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 1 0 0 0 21 23 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 22 34 1 0 0 0 0 24 5 1 1 0 0 0 24 36 1 0 0 0 0 25 27 1 6 0 0 0 26 27 1 1 0 0 0 26 36 1 0 0 0 0 27 33 1 6 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	444028
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.30
ALogP	0.1987
MLogP	3.44
XLogP	1.853
HDA	9
HBD	2
Rotatable Bonds	18
TPSA	122.6
RO5 Violation	0