NPASS drugs

Drug Information

Drug ID:	NPD8303
Drug Name:	ABS-212
Molecular Formula:	C41H69N9O8
Canonical SMILES:	CC(C[C@@H](C(=O)[O-])N=C([C@H](C(C)(C)C)N=C([C@@H](N=C([C@@H]1CCCN1C(=O)[C@@H](N=C([C@H](CCC[N+](C)(C)C)C)O)CCCNC(=N)N)O)Cc1ccc(cc1)O)O)O)C
Standard InCHI:	"InChI=1S/C41H69N9O8/c1-25(2)23-31(39(57)58)47-37(55)33(41(4,5)6)48-35(53)30(24-27-16-18-28(51)19-17-27)46-36(54)32-15-11-21-49(32)38(56)29(14-10-20-44-40(42)43)45-34(52)26(3)13-12-22-50(7,8)9/h16-19,25-26,29-33H,10-15,20-24H2,1-9H3,(H9-,42,43,44,45,46,47,48,51,52,53,54,55,57,58)/t26-,29-,30-,31-,32-,33+/m0/s1"
Standard InCHIKey:	NWPZHWJQSGWXSJ-BJAKLJBYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8303

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	96168
0.1-0.2	112909
0.2-0.3	2259
0.3-0.4	343
0.4-0.5	59
0.5-0.6	2
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5391	NPC489552
Remote Similarity	0.5167	NPC296968

Drug Structure

NPD8303 OpenBabel08211713002D 67 68 0 0 1 0 0 0 0 0999 V2000 9.9155 -9.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 -10.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9363 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 -4.5040 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 -1.0000 -0.0000 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 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -6.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -6.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 -3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 -2.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5628 -8.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -5.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8937 -9.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3923 -4.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0322 -5.7824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2538 -7.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4067 -6.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9885 -6.1982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 -6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -6.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -6.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9229 -6.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6794 -5.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -5.5745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2756 -7.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3193 -6.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4652 -1.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -7.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6939 -7.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 -5.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9010 -7.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6139 -5.8709 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5000 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -1.0271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -8.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -8.0118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3267 -4.7119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 50 1 0 0 0 0 8 50 1 0 0 0 0 9 50 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 26 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 27 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 44 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 26 3 1 1 0 0 0 26 34 1 0 0 0 0 28 51 1 0 0 0 0 29 14 1 6 0 0 0 29 38 1 0 0 0 0 29 45 1 0 0 0 0 30 24 1 1 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 23 1 6 0 0 0 31 39 1 0 0 0 0 31 47 1 0 0 0 0 32 36 1 6 0 0 0 32 49 1 0 0 0 0 33 37 1 1 0 0 0 33 41 1 0 0 0 0 33 48 1 0 0 0 0 34 45 2 3 0 0 0 34 52 1 0 0 0 0 35 48 2 3 0 0 0 35 53 1 0 0 0 0 36 46 2 3 0 0 0 36 54 1 0 0 0 0 37 47 2 3 0 0 0 37 55 1 0 0 0 0 38 49 1 0 0 0 0 38 56 2 0 0 0 0 39 57 2 0 0 0 0 39 58 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 42 59 1 0 0 0 0 43 60 1 0 0 0 0 43 61 1 0 0 0 0 44 62 1 0 0 0 0 51 63 1 0 0 0 0 52 64 1 0 0 0 0 53 65 1 0 0 0 0 54 66 1 0 0 0 0 55 67 1 0 0 0 0 M CHG 2 50 1 58 -1 M END $$$$

External Identifiers

TTD	DIB007317
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	815.53
ALogP	-3.1388
MLogP	4.1
XLogP	0.841
HDA	15
HBD	8
Rotatable Bonds	41
TPSA	272.93
RO5 Violation	3