NPASS drugs

Drug Information

Drug ID:	NPD7246
Drug Name:
Molecular Formula:	C29H34N11O11S
Canonical SMILES:	SC[C@@H](C(=O)O)N=C([C@@H](N=C([C@H](C[N-]C(=O)CC[C@H](C(=O)O)NC(=C1C=CC(=NCc2cnc3c(n2)c(O)nc(=N)[nH]3)C=C1)[O-])[NH-])O)CC(=O)[O-])O
Standard InCHI:	InChI=1S/C29H34N11O11S/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22/h1-4,9,15-18,30H,5-8,10-11H2,(H12,31,32,33,34,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52)/q-1/p-3/t15-,16+,17-,18-/m0/s1
Standard InCHIKey:	YZALADHTLAUAAZ-MHORFTMASA-K
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7246

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	251
0.1-0.2	7138
0.2-0.3	18627
0.3-0.4	2627
0.4-0.5	1971
0.5-0.6	263
0.6-0.7	11
0.7-0.8	2
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
Intermediate Similarity	0.715	NPC147983
Intermediate Similarity	0.715	NPC177996
Remote Similarity	0.6471	NPC144223
Remote Similarity	0.6223	NPC60537
Remote Similarity	0.6222	NPC185903
Remote Similarity	0.6222	NPC286696
Remote Similarity	0.6184	NPC328924
Remote Similarity	0.6167	NPC210947
Remote Similarity	0.6108	NPC63433
Remote Similarity	0.6056	NPC18223
Remote Similarity	0.6056	NPC237812
Remote Similarity	0.6054	NPC327477
Remote Similarity	0.6009	NPC323244
Remote Similarity	0.5955	NPC477417
Remote Similarity	0.5955	NPC477419
Remote Similarity	0.5947	NPC64216
Remote Similarity	0.5944	NPC126634
Remote Similarity	0.5941	NPC240084
Remote Similarity	0.5929	NPC477634
Remote Similarity	0.5905	NPC201900
Remote Similarity	0.5893	NPC238945
Remote Similarity	0.5888	NPC313421
Remote Similarity	0.5866	NPC235501
Remote Similarity	0.5866	NPC470138
Remote Similarity	0.5819	NPC69843
Remote Similarity	0.5808	NPC477633
Remote Similarity	0.5806	NPC182507
Remote Similarity	0.5753	NPC214827
Remote Similarity	0.5753	NPC314930
Remote Similarity	0.5714	NPC313514
Remote Similarity	0.5702	NPC89987
Remote Similarity	0.5676	NPC475024
Remote Similarity	0.5652	NPC40530
Remote Similarity	0.5652	NPC314281
Remote Similarity	0.5652	NPC470140
Remote Similarity	0.5645	NPC470139
Remote Similarity	0.5643	NPC295452
Remote Similarity	0.5643	NPC171393
Remote Similarity	0.5635	NPC243319
Remote Similarity	0.5634	NPC210123
Remote Similarity	0.5633	NPC477635
Remote Similarity	0.5633	NPC477630
Remote Similarity	0.5613	NPC314056
Remote Similarity	0.5611	NPC473376
Remote Similarity	0.5606	NPC124276
Remote Similarity	0.5604	NPC25465
Remote Similarity	0.56	NPC54981

Drug Structure

NPD7246 OpenBabel08211711362D 62 64 0 0 1 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 34 2 0 0 0 0 10 33 1 0 0 0 0 11 52 1 0 0 0 0 12 23 2 3 0 0 0 13 32 2 3 0 0 0 14 35 2 0 0 0 0 15 10 1 6 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 16 5 1 1 0 0 0 16 27 1 0 0 0 0 16 36 1 0 0 0 0 17 7 1 1 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 11 1 6 0 0 0 18 28 1 0 0 0 0 18 38 1 0 0 0 0 19 33 1 0 0 0 0 19 41 2 0 0 0 0 20 42 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 34 1 0 0 0 0 22 39 1 0 0 0 0 23 36 1 0 0 0 0 23 44 1 0 0 0 0 24 37 2 3 0 0 0 24 45 1 0 0 0 0 25 38 2 3 0 0 0 25 46 1 0 0 0 0 26 40 2 0 0 0 0 26 47 1 0 0 0 0 27 48 2 0 0 0 0 27 49 1 0 0 0 0 28 50 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 36 55 1 0 0 0 0 39 56 1 0 0 0 0 45 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 49 60 1 0 0 0 0 51 61 1 0 0 0 0 52 62 1 0 0 0 0 M CHG 4 30 -1 33 -1 43 -1 44 -1 M END $$$$

External Identifiers

TTD	DNCL002585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44241479
ChEBI
CAS Number

Drug Properties

Molecular Weight	741.19
ALogP	-3.7228
MLogP	2.12
XLogP	-2.69
HDA	22
HBD	8
Rotatable Bonds	28
TPSA	377.48
RO5 Violation	3