NPASS drugs

Drug Information

Drug ID:	NPD7683
Drug Name:	L-742728
Molecular Formula:	C32H34N4O6
Canonical SMILES:	OC(=N)C[N+]12CC[N+](CC1)(CC2)Cc1ccc2c(c1)C(=O)c1c2cc(cc1)C1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
Standard InCHI:	InChI=1S/C32H34N4O6/c1-17-26(29(32(41)42)34-28(17)27(18(2)37)31(34)40)20-4-6-22-23(14-20)21-5-3-19(13-24(21)30(22)39)15-35-7-10-36(11-8-35,12-9-35)16-25(33)38/h3-6,13-14,17-18,27-28,37H,7-12,15-16H2,1-2H3,(H-2,33,38,41,42)/p+1/t17-,18+,27+,28+,35?,36?/m0/s1
Standard InCHIKey:	OQBXZXHSCNDZAY-CFZARQPGSA-O
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7683

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	163
0.1-0.2	832
0.2-0.3	2462
0.3-0.4	9802
0.4-0.5	13819
0.5-0.6	3357
0.6-0.7	453
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7293	NPC73644
Intermediate Similarity	0.7	NPC475427
Remote Similarity	0.6935	NPC189116
Remote Similarity	0.6875	NPC161069
Remote Similarity	0.6818	NPC263493
Remote Similarity	0.6818	NPC269398
Remote Similarity	0.6813	NPC122590
Remote Similarity	0.6798	NPC209509
Remote Similarity	0.6791	NPC471051
Remote Similarity	0.6791	NPC471052

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Drug Structure

NPD7683 OpenBabel08211712032D 45 51 0 0 1 0 0 0 0 0999 V2000 -3.8575 2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 5.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -3.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -3.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -1.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 1.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 -5.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 3.0489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0914 5.5135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8436 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -0.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6017 0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -6.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 5.0135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9665 4.0476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4560 3.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 5.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 3.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -7.0726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 4.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -2.8298 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.6399 -4.4478 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -4.0914 6.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -5.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 6.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 4.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 2.5244 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5631 -7.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 7.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -6.4509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 36 1 0 0 0 0 12 36 1 0 0 0 0 13 19 2 0 0 0 0 13 24 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 25 1 0 0 0 0 16 36 1 0 0 0 0 17 1 1 6 0 0 0 17 26 1 0 0 0 0 17 28 1 0 0 0 0 18 2 1 1 0 0 0 18 37 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 24 30 1 0 0 0 0 25 33 2 0 0 0 0 25 38 1 0 0 0 0 26 29 2 0 0 0 0 27 18 1 1 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 6 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 30 39 2 0 0 0 0 31 34 1 0 0 0 0 31 40 2 0 0 0 0 32 41 2 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 M CHG 3 35 1 36 1 42 -1 M END $$$$

External Identifiers

TTD	DIB004581
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	571.26
ALogP	-5.6019
MLogP	3.88
XLogP	1.146
HDA	8
HBD	3
Rotatable Bonds	12
TPSA	141.82
RO5 Violation	0