NPASS drugs

Drug Information

Drug ID:	NPD7196
Drug Name:
Molecular Formula:	C29H30N4O8
Canonical SMILES:	N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](CNC(=O)C(=O)C)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC
Standard InCHI:	InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
Standard InCHIKey:	JNEGMBHBUAJRSX-SHUHUVMISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7196

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	104
0.1-0.2	1029
0.2-0.3	17664
0.3-0.4	10756
0.4-0.5	1250
0.5-0.6	74
0.6-0.7	6
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC315110
Intermediate Similarity	0.7538	NPC97861
Intermediate Similarity	0.7424	NPC161644
Intermediate Similarity	0.7259	NPC239252
Intermediate Similarity	0.7259	NPC473703
Intermediate Similarity	0.7174	NPC473955
Intermediate Similarity	0.705	NPC25025
Remote Similarity	0.6812	NPC475987
Remote Similarity	0.6812	NPC313348
Remote Similarity	0.6794	NPC13351
Remote Similarity	0.6134	NPC116231
Remote Similarity	0.6094	NPC87919
Remote Similarity	0.6084	NPC315011
Remote Similarity	0.5966	NPC472161
Remote Similarity	0.575	NPC475614
Remote Similarity	0.5714	NPC139867
Remote Similarity	0.5705	NPC82129
Remote Similarity	0.5645	NPC236322

Drug Structure

NPD7196 OpenBabel08211711362D 42 46 0 0 1 0 0 0 0 0999 V2000 -6.4774 -1.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -7.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2872 -3.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -4.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -5.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 -2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -7.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -3.2719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4290 -2.3367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6197 -3.7391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2391 -3.7390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0487 -3.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -1.8695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8581 -1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -1.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -3.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 -3.2709 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 -4.0494 -7.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -5.1413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -6.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -2.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -3.2717 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.2403 -8.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -0.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -1.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -4.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 -7.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4778 -3.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.9348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -5.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 32 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 30 3 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 11 23 1 0 0 0 0 11 27 2 0 0 0 0 12 24 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 13 34 2 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 7 1 1 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 1 0 0 0 18 33 1 6 0 0 0 19 20 1 0 0 0 0 19 33 1 1 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 21 1 1 0 0 0 22 32 1 0 0 0 0 23 35 2 0 0 0 0 24 36 2 0 0 0 0 25 27 1 0 0 0 0 25 37 2 0 0 0 0 26 28 1 0 0 0 0 26 38 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 31 1 0 0 0 0 29 39 2 0 0 0 0 31 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000906
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	100594
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.21
ALogP	-1.0184
MLogP	3.33
XLogP	-1.99
HDA	12
HBD	1
Rotatable Bonds	12
TPSA	163.18
RO5 Violation	1