NPASS drugs

Drug Information

Drug ID:	NPD6916
Drug Name:
Molecular Formula:	C27H42N2O6S
Canonical SMILES:	NCc1scc(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/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
Standard InCHIKey:	PFJFPBDHCFMQPN-RGJAOAFDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6916

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	107
0.1-0.2	699
0.2-0.3	3027
0.3-0.4	19174
0.4-0.5	7631
0.5-0.6	179
0.6-0.7	33
0.7-0.8	5
0.8-0.85	0
0.85-0.9	15
0.9-0.95	20
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	0.9474	NPC21126
High Similarity	0.9408	NPC212214
High Similarity	0.929	NPC312887
High Similarity	0.9286	NPC52587
High Similarity	0.9286	NPC474538
High Similarity	0.9281	NPC202591
High Similarity	0.9276	NPC206724
High Similarity	0.9276	NPC474515
High Similarity	0.9226	NPC231110
High Similarity	0.9085	NPC475737
High Similarity	0.9085	NPC474094
High Similarity	0.9085	NPC185665
High Similarity	0.9026	NPC45576
High Similarity	0.9026	NPC109498
High Similarity	0.9026	NPC252616
High Similarity	0.9026	NPC154873
High Similarity	0.9026	NPC474090
High Similarity	0.9026	NPC32583
High Similarity	0.9026	NPC163147
High Similarity	0.9026	NPC61667
High Similarity	0.8968	NPC268063
High Similarity	0.8968	NPC224609
High Similarity	0.8961	NPC474067
High Similarity	0.8954	NPC474068
High Similarity	0.8954	NPC474064
High Similarity	0.8954	NPC82436
High Similarity	0.8954	NPC474103
High Similarity	0.8896	NPC475683
High Similarity	0.8896	NPC21449
High Similarity	0.8896	NPC474079
High Similarity	0.8896	NPC474080
High Similarity	0.8896	NPC474102
High Similarity	0.8896	NPC157194
High Similarity	0.8797	NPC127775
High Similarity	0.8636	NPC474069
Intermediate Similarity	0.7935	NPC474070
Intermediate Similarity	0.7484	NPC475604
Intermediate Similarity	0.7471	NPC315252
Intermediate Similarity	0.729	NPC475568
Intermediate Similarity	0.7212	NPC469801
Remote Similarity	0.6927	NPC54983
Remote Similarity	0.6872	NPC12660
Remote Similarity	0.6824	NPC190329
Remote Similarity	0.6784	NPC319751
Remote Similarity	0.6667	NPC119481
Remote Similarity	0.6648	NPC186452
Remote Similarity	0.6611	NPC211555
Remote Similarity	0.6609	NPC473398
Remote Similarity	0.6522	NPC97078
Remote Similarity	0.6522	NPC470146
Remote Similarity	0.6522	NPC101980
Remote Similarity	0.6503	NPC475554
Remote Similarity	0.6486	NPC164006
Remote Similarity	0.6429	NPC56058
Remote Similarity	0.6429	NPC522
Remote Similarity	0.6429	NPC165538
Remote Similarity	0.641	NPC122427
Remote Similarity	0.6402	NPC132662
Remote Similarity	0.6327	NPC329961
Remote Similarity	0.6211	NPC473704
Remote Similarity	0.6182	NPC469858
Remote Similarity	0.617	NPC24990
Remote Similarity	0.6162	NPC210424
Remote Similarity	0.6158	NPC134480
Remote Similarity	0.6124	NPC14877
Remote Similarity	0.6124	NPC475350
Remote Similarity	0.6124	NPC145178
Remote Similarity	0.6108	NPC216720
Remote Similarity	0.6081	NPC475196
Remote Similarity	0.6067	NPC475390
Remote Similarity	0.6062	NPC161242
Remote Similarity	0.6038	NPC251036
Remote Similarity	0.6011	NPC14101
Remote Similarity	0.5979	NPC476080
Remote Similarity	0.5979	NPC475534
Remote Similarity	0.5969	NPC476103
Remote Similarity	0.5961	NPC239660
Remote Similarity	0.5961	NPC106235
Remote Similarity	0.5918	NPC263485
Remote Similarity	0.5918	NPC25316
Remote Similarity	0.5918	NPC229160
Remote Similarity	0.5867	NPC475330
Remote Similarity	0.5859	NPC161143
Remote Similarity	0.5838	NPC174652
Remote Similarity	0.5812	NPC473886
Remote Similarity	0.5778	NPC478252
Remote Similarity	0.5778	NPC478251
Remote Similarity	0.5749	NPC313966
Remote Similarity	0.5749	NPC314254
Remote Similarity	0.5706	NPC267605

Drug Structure

NPD6916 OpenBabel08211710072D 40 42 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 -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 5.2342 -1.9880 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 4.3206 -2.3947 0.0000 C 0 0 0 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 -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 6.0432 -2.5758 0.0000 N 0 0 0 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 4.1127 -3.3729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 -3.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -2.1690 0.0000 H 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 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 13 28 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 24 1 0 0 0 0 17 3 1 6 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 19 16 1 1 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 30 1 6 0 0 0 21 27 1 1 0 0 0 21 35 1 0 0 0 0 22 29 2 0 0 0 0 22 36 1 0 0 0 0 23 31 2 0 0 0 0 23 34 1 0 0 0 0 24 32 1 1 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 27 6 1 6 0 0 0 27 35 1 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013932
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9828138
ChEBI
CAS Number

Drug Properties

Molecular Weight	522.28
ALogP	0.6023
MLogP	3.44
XLogP	1.725
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	163.51
RO5 Violation	0