NPASS drugs

Drug Information

Drug ID:	NPD6938
Drug Name:
Molecular Formula:	C27H45NO
Canonical SMILES:	O/N=C1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
Standard InCHI:	"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1"
Standard InCHIKey:	QNTASHOAVRSLMD-FCARAQADSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6938

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	93509
0.1-0.2	106432
0.2-0.3	10383
0.3-0.4	1055
0.4-0.5	291
0.5-0.6	54
0.6-0.7	9
0.7-0.8	3
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	0.75	NPC189406
Intermediate Similarity	0.75	NPC35734
Intermediate Similarity	0.75	NPC572740
Remote Similarity	0.6964	NPC531588
Remote Similarity	0.6182	NPC12588
Remote Similarity	0.6182	NPC518609
Remote Similarity	0.6182	NPC560698
Remote Similarity	0.6071	NPC282593
Remote Similarity	0.6071	NPC57089
Remote Similarity	0.6071	NPC505908
Remote Similarity	0.6071	NPC546200
Remote Similarity	0.6	NPC562709
Remote Similarity	0.5965	NPC159577
Remote Similarity	0.5965	NPC62928
Remote Similarity	0.5965	NPC244488
Remote Similarity	0.5965	NPC602429
Remote Similarity	0.5902	NPC311915
Remote Similarity	0.5902	NPC509426
Remote Similarity	0.5902	NPC587557
Remote Similarity	0.5862	NPC149203
Remote Similarity	0.5862	NPC172864
Remote Similarity	0.5862	NPC304212
Remote Similarity	0.5862	NPC504908
Remote Similarity	0.5833	NPC469948
Remote Similarity	0.5833	NPC499755
Remote Similarity	0.5818	NPC527452
Remote Similarity	0.5806	NPC320514
Remote Similarity	0.5636	NPC551622
Remote Similarity	0.5593	NPC571406
Remote Similarity	0.5517	NPC214043
Remote Similarity	0.5517	NPC85774
Remote Similarity	0.55	NPC249312
Remote Similarity	0.5439	NPC67806
Remote Similarity	0.5439	NPC491765
Remote Similarity	0.5424	NPC91441
Remote Similarity	0.5424	NPC504360
Remote Similarity	0.5333	NPC496900
Remote Similarity	0.5323	NPC551432
Remote Similarity	0.5323	NPC552268
Remote Similarity	0.5312	NPC506459
Remote Similarity	0.5263	NPC218423
Remote Similarity	0.5263	NPC599817
Remote Similarity	0.5263	NPC317888
Remote Similarity	0.5263	NPC133072
Remote Similarity	0.5263	NPC321874
Remote Similarity	0.5263	NPC509815
Remote Similarity	0.5263	NPC532471
Remote Similarity	0.5263	NPC601662
Remote Similarity	0.5238	NPC211433
Remote Similarity	0.5238	NPC558860
Remote Similarity	0.5172	NPC319002
Remote Similarity	0.5167	NPC162534
Remote Similarity	0.5167	NPC321246
Remote Similarity	0.5167	NPC115023
Remote Similarity	0.5167	NPC57059
Remote Similarity	0.5167	NPC526332
Remote Similarity	0.5161	NPC264368
Remote Similarity	0.5161	NPC320516
Remote Similarity	0.5161	NPC573154
Remote Similarity	0.5161	NPC573598
Remote Similarity	0.5082	NPC122242
Remote Similarity	0.5082	NPC237712
Remote Similarity	0.5082	NPC240894
Remote Similarity	0.5082	NPC605366
Remote Similarity	0.5079	NPC219852
Remote Similarity	0.5077	NPC580203

Drug Structure

NPD6938 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 -4.0022 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 5.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 4.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 3.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 5.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 2.9274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3839 1.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5376 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5379 1.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5363 -1.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 22 10 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 6 0 0 0 25 26 1 6 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21763506
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.35
ALogP	2.2529
MLogP	4.21
XLogP	10.754
HDA	0
HBD	1
Rotatable Bonds	11
TPSA	32.59
RO5 Violation	1