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 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	61
0.1-0.2	2261
0.2-0.3	19028
0.3-0.4	8474
0.4-0.5	878
0.5-0.6	143
0.6-0.7	21
0.7-0.8	13
0.8-0.85	3
0.85-0.9	3
0.9-0.95	5
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9082	NPC328914
High Similarity	0.9072	NPC328779
High Similarity	0.9062	NPC280946
High Similarity	0.9062	NPC6166
High Similarity	0.9062	NPC226769
High Similarity	0.8969	NPC120887
High Similarity	0.8776	NPC90240
High Similarity	0.8763	NPC329384
Intermediate Similarity	0.8333	NPC190334
Intermediate Similarity	0.8333	NPC62927
Intermediate Similarity	0.8021	NPC229249
Intermediate Similarity	0.7724	NPC318142
Intermediate Similarity	0.77	NPC328806
Intermediate Similarity	0.7565	NPC313813
Intermediate Similarity	0.75	NPC36985
Intermediate Similarity	0.75	NPC17892
Intermediate Similarity	0.7429	NPC283698
Intermediate Similarity	0.7429	NPC73765
Intermediate Similarity	0.7212	NPC324390
Intermediate Similarity	0.7143	NPC320249
Intermediate Similarity	0.7143	NPC322594
Intermediate Similarity	0.7105	NPC149843
Intermediate Similarity	0.7105	NPC155087
Intermediate Similarity	0.708	NPC329277
Remote Similarity	0.6827	NPC89051
Remote Similarity	0.6827	NPC43246
Remote Similarity	0.6789	NPC317639
Remote Similarity	0.6697	NPC318166
Remote Similarity	0.6697	NPC324516
Remote Similarity	0.6667	NPC327344
Remote Similarity	0.6636	NPC315063
Remote Similarity	0.6633	NPC315806
Remote Similarity	0.6538	NPC106780
Remote Similarity	0.6415	NPC325723
Remote Similarity	0.6296	NPC210456
Remote Similarity	0.6296	NPC163352
Remote Similarity	0.6279	NPC284651
Remote Similarity	0.6212	NPC313962
Remote Similarity	0.6019	NPC71339
Remote Similarity	0.6019	NPC112842
Remote Similarity	0.6	NPC166242
Remote Similarity	0.6	NPC62845
Remote Similarity	0.6	NPC92874
Remote Similarity	0.6	NPC322449
Remote Similarity	0.6	NPC189854
Remote Similarity	0.5985	NPC315058
Remote Similarity	0.5962	NPC329077
Remote Similarity	0.595	NPC10897
Remote Similarity	0.595	NPC325900
Remote Similarity	0.592	NPC478024
Remote Similarity	0.5917	NPC239705
Remote Similarity	0.5917	NPC314413
Remote Similarity	0.5917	NPC314398
Remote Similarity	0.5893	NPC171116
Remote Similarity	0.5865	NPC469972
Remote Similarity	0.5825	NPC305223
Remote Similarity	0.5755	NPC325902
Remote Similarity	0.5729	NPC328786
Remote Similarity	0.5729	NPC474627
Remote Similarity	0.5729	NPC201338
Remote Similarity	0.569	NPC216278
Remote Similarity	0.5682	NPC245534
Remote Similarity	0.5678	NPC313821

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