NPASS drugs

Drug Information

Drug ID:	NPD6911
Drug Name:	ABJ-879
Molecular Formula:	C27H41NO6S2
Canonical SMILES:	CSc1scc(n1)/C=C(/[C@H]1OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]([C@H](CCC[C@@]2([C@H](C1)O2)C)C)O)C
Standard InCHI:	InChI=1S/C27H41NO6S2/c1-15-9-8-10-27(6)21(34-27)12-19(16(2)11-18-14-36-25(28-18)35-7)33-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h11,14-15,17,19-21,23,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,19-,20-,21-,23-,27+/m0/s1
Standard InCHIKey:	FODFUEDBIXOGNY-AKXQMUJXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6911

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	120
0.1-0.2	661
0.2-0.3	2694
0.3-0.4	17523
0.4-0.5	9646
0.5-0.6	182
0.6-0.7	22
0.7-0.8	6
0.8-0.85	1
0.85-0.9	1
0.9-0.95	26
0.95-1	8

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	0.9726	NPC21126
High Similarity	0.9658	NPC212214
High Similarity	0.953	NPC312887
High Similarity	0.9527	NPC474538
High Similarity	0.9527	NPC52587
High Similarity	0.9524	NPC202591
High Similarity	0.9521	NPC206724
High Similarity	0.9521	NPC474515
High Similarity	0.9463	NPC231110
High Similarity	0.932	NPC475737
High Similarity	0.932	NPC474094
High Similarity	0.932	NPC185665
High Similarity	0.9257	NPC474090
High Similarity	0.9257	NPC61667
High Similarity	0.9257	NPC109498
High Similarity	0.9257	NPC32583
High Similarity	0.9257	NPC45576
High Similarity	0.9257	NPC163147
High Similarity	0.9257	NPC154873
High Similarity	0.9257	NPC252616
High Similarity	0.9195	NPC268063
High Similarity	0.9195	NPC224609
High Similarity	0.9189	NPC474067
High Similarity	0.9184	NPC474103
High Similarity	0.9184	NPC474068
High Similarity	0.9184	NPC82436
High Similarity	0.9184	NPC474064
High Similarity	0.9122	NPC157194
High Similarity	0.9122	NPC474080
High Similarity	0.9122	NPC474102
High Similarity	0.9122	NPC21449
High Similarity	0.9122	NPC475683
High Similarity	0.9122	NPC474079
High Similarity	0.9013	NPC127775
High Similarity	0.8851	NPC474069
Intermediate Similarity	0.8121	NPC474070
Intermediate Similarity	0.7651	NPC475604
Intermediate Similarity	0.745	NPC475568
Intermediate Similarity	0.7202	NPC315252
Intermediate Similarity	0.716	NPC190329
Intermediate Similarity	0.7151	NPC54983
Intermediate Similarity	0.7093	NPC12660
Remote Similarity	0.6933	NPC469801
Remote Similarity	0.686	NPC186452
Remote Similarity	0.6821	NPC211555
Remote Similarity	0.6707	NPC319751
Remote Similarity	0.6588	NPC119481
Remote Similarity	0.6529	NPC473398
Remote Similarity	0.6444	NPC470146
Remote Similarity	0.6444	NPC101980
Remote Similarity	0.6444	NPC97078
Remote Similarity	0.6348	NPC56058
Remote Similarity	0.6348	NPC522
Remote Similarity	0.6257	NPC210424
Remote Similarity	0.6243	NPC475554
Remote Similarity	0.623	NPC164006
Remote Similarity	0.6201	NPC216720
Remote Similarity	0.615	NPC132662
Remote Similarity	0.6129	NPC473704
Remote Similarity	0.6111	NPC469858
Remote Similarity	0.6103	NPC165538
Remote Similarity	0.6082	NPC122427
Remote Similarity	0.6075	NPC134480
Remote Similarity	0.6	NPC329961
Remote Similarity	0.5922	NPC14101
Remote Similarity	0.5914	NPC24990
Remote Similarity	0.5817	NPC145178
Remote Similarity	0.5817	NPC14877
Remote Similarity	0.5817	NPC475350
Remote Similarity	0.5812	NPC161242
Remote Similarity	0.5735	NPC251036
Remote Similarity	0.5729	NPC476080
Remote Similarity	0.5729	NPC475534
Remote Similarity	0.5722	NPC473886
Remote Similarity	0.5714	NPC476103
Remote Similarity	0.5706	NPC475390
Remote Similarity	0.567	NPC229160
Remote Similarity	0.567	NPC25316
Remote Similarity	0.567	NPC263485
Remote Similarity	0.565	NPC475196
Remote Similarity	0.5644	NPC106235
Remote Similarity	0.5644	NPC239660
Remote Similarity	0.5619	NPC475330

Drug Structure

NPD6911 OpenBabel08211710072D 38 40 0 0 1 0 0 0 0 0999 V2000 -5.3572 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -4.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -3.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -4.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -5.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 -2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -0.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -2.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -4.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -3.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 -0.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0642 -3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -2.8254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7115 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.8912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9537 -4.8652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2714 -0.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -1.8255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5703 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 -4.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 -0.2462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4546 -1.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -5.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4804 -5.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 -4.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 -3.8100 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 5.2342 -1.9880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -3.3729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -6.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -0.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 1 1 1 0 0 0 15 23 1 0 0 0 0 17 3 1 6 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 28 1 0 0 0 0 19 16 1 1 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 6 0 0 0 21 27 1 1 0 0 0 21 34 1 0 0 0 0 22 30 2 0 0 0 0 22 33 1 0 0 0 0 23 31 1 1 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 28 2 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 27 6 1 6 0 0 0 27 34 1 0 0 0 0 29 37 1 0 0 0 0 31 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005770
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.24
ALogP	2.0335
MLogP	3.44
XLogP	3.179
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	162.79
RO5 Violation	0