NPASS drugs

Drug Information

Drug ID:	NPD6936
Drug Name:
Molecular Formula:	C27H45N3O6
Canonical SMILES:	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1OC([C@@H]([C@H]1O)O)n1ccc(=N)nc1O
Standard InCHI:	"InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24+,25-,26?/m1/s1"
Standard InCHIKey:	FLFGNMFWNBOBGE-VNIRHBCDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6936

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	39695
0.1-0.2	162035
0.2-0.3	8402
0.3-0.4	1225
0.4-0.5	372
0.5-0.6	10
0.6-0.7	1
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	0.6176	NPC226769
Remote Similarity	0.5676	NPC120887
Remote Similarity	0.5455	NPC328779
Remote Similarity	0.5455	NPC240517
Remote Similarity	0.5455	NPC129
Remote Similarity	0.5309	NPC126704
Remote Similarity	0.5224	NPC62927
Remote Similarity	0.5059	NPC328914
Remote Similarity	0.5054	NPC322779
Remote Similarity	0.5054	NPC326455
Remote Similarity	0.5054	NPC323628

Drug Structure

NPD6936 OpenBabel08211710072D 40 41 0 0 1 0 0 0 0 0999 V2000 -2.2205 -15.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -14.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -13.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -13.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -12.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -11.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -10.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -9.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -8.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -7.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -7.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -6.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -5.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -3.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -0.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 2.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.7205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 1.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 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 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 30 1 0 0 0 0 20 35 1 0 0 0 0 21 20 1 6 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 25 33 1 1 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 34 1 0 0 0 0 28 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44149649
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.33
ALogP	-4.122
MLogP	3.44
XLogP	7.977
HDA	9
HBD	4
Rotatable Bonds	23
TPSA	135.67
RO5 Violation	2