NPASS drugs

Drug Information

Drug ID:	NPD6946
Drug Name:
Molecular Formula:	C27H50N3O8P
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOP(=O)(OC[C@H]1OC([C@H]([C@@H]1O)O)n1ccc(=N)nc1O)O
Standard InCHI:	"InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26?/m1/s1"
Standard InCHIKey:	YJTVZHOYBAOUTO-XQJFJSCZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6946

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	63026
0.1-0.2	145994
0.2-0.3	2489
0.3-0.4	186
0.4-0.5	34
0.5-0.6	4
0.6-0.7	3
0.7-0.8	4
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
Intermediate Similarity	0.7313	NPC120887
Intermediate Similarity	0.7	NPC328779
Intermediate Similarity	0.7	NPC240517
Intermediate Similarity	0.7	NPC129
Remote Similarity	0.6923	NPC226769
Remote Similarity	0.6533	NPC126704
Remote Similarity	0.6	NPC328914
Remote Similarity	0.5405	NPC90240
Remote Similarity	0.5385	NPC329384
Remote Similarity	0.5224	NPC62927
Remote Similarity	0.5205	NPC19503

Drug Structure

NPD6946 OpenBabel08211710072D 44 45 0 0 1 0 0 0 0 0999 V2000 11.0000 8.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 2.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0349 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3147 -0.6636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2160 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 3.8566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 2.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 1.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 -2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 -0.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 0.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.8539 4.6656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -3.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -1.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 0.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 1 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 20 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 30 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 21 1 6 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 32 1 6 0 0 0 26 30 1 0 0 0 0 26 38 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 39 1 0 0 0 0 34 44 1 0 0 0 0 35 39 2 0 0 0 0 36 39 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	84071
ChEBI
CAS Number

Drug Properties

Molecular Weight	575.33
ALogP	-6.7205
MLogP	3.11
XLogP	7.571
HDA	11
HBD	5
Rotatable Bonds	27
TPSA	174.94
RO5 Violation	3