NPASS drugs

Drug Information

Drug ID:	NPD6889
Drug Name:
Molecular Formula:	C27H37N9O7S3
Canonical SMILES:	CN(CCn1nnnc1SCC1=C(C(=O)OC(OC(=O)OC2CCCCC2)C)N2[C@H](SC1)[C@@H](C2=O)N=C(Cc1csc(=N)[nH]1)O)C
Standard InCHI:	InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1
Standard InCHIKey:	VVFDMWZLBPUKTD-ZKRNHDOASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6889

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	105
0.1-0.2	2313
0.2-0.3	21984
0.3-0.4	5805
0.4-0.5	661
0.5-0.6	21
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Remote Similarity	0.6115	NPC288109
Remote Similarity	0.5617	NPC473819

Drug Structure

NPD6889 OpenBabel08211710072D 49 53 0 0 1 0 0 0 0 0999 V2000 1.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 1.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 1.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 17 2 0 0 0 0 14 45 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 2 0 0 0 0 17 29 1 0 0 0 0 18 43 1 0 0 0 0 19 30 2 3 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 6 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 36 1 0 0 0 0 22 38 2 0 0 0 0 23 36 1 0 0 0 0 23 44 1 6 0 0 0 24 39 2 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 31 2 0 0 0 0 26 35 1 0 0 0 0 26 46 1 0 0 0 0 27 40 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 37 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001454
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	175647
ChEBI
CAS Number

Drug Properties

Molecular Weight	695.20
ALogP	0.0614
MLogP	2.34
XLogP	2.959
HDA	16
HBD	3
Rotatable Bonds	20
TPSA	273.35
RO5 Violation	2