NPASS drugs

Drug Information

Drug ID:	NPD8643
Drug Name:	BILD-1357
Molecular Formula:	C51H76N6O8
Canonical SMILES:	CC[C@H](C(C)(C)C)N=C([C@H](C1(CCCC1)C(=O)O)N=C([C@@H](N=C([C@H](C(C)(C)C)N=C([C@@H](N(C(=O)C(Cc1ccccc1)Cc1ccccc1)C)C(C)C)O)O)CC(=O)N1CCCC1)O)O
Standard InCHI:	InChI=1S/C51H76N6O8/c1-11-38(49(4,5)6)53-46(62)42(51(48(64)65)26-18-19-27-51)55-43(59)37(32-39(58)57-28-20-21-29-57)52-45(61)41(50(7,8)9)54-44(60)40(33(2)3)56(10)47(63)36(30-34-22-14-12-15-23-34)31-35-24-16-13-17-25-35/h12-17,22-25,33,36-38,40-42H,11,18-21,26-32H2,1-10H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)/t37-,38+,40-,41+,42+/m0/s1
Standard InCHIKey:	QRACUPFHILQVKO-ZEIRWQBWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8643

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	106
0.1-0.2	638
0.2-0.3	1786
0.3-0.4	8899
0.4-0.5	16153
0.5-0.6	2705
0.6-0.7	431
0.7-0.8	160
0.8-0.85	12
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8357	NPC161069
Intermediate Similarity	0.8235	NPC255447
Intermediate Similarity	0.8222	NPC473322
Intermediate Similarity	0.8154	NPC470546
Intermediate Similarity	0.8125	NPC138775
Intermediate Similarity	0.8112	NPC209509
Intermediate Similarity	0.8077	NPC470545
Intermediate Similarity	0.803	NPC200964
Intermediate Similarity	0.8029	NPC200589
Intermediate Similarity	0.8028	NPC263493

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD8643 OpenBabel08211713042D 70 73 0 0 1 0 0 0 0 0999 V2000 1.7086 6.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 5.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 6.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7222 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 1.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5432 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -6.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5432 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 -1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6889 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -4.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9971 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -4.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 2.4662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5630 5.4257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -0.4932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 1.4797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7086 2.9595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 3.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 5.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 2.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 4.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 0.9865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 2.4662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 -1.4797 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 0.8543 1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -1.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 4.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -1.4797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 2.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 5.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 49 1 0 0 0 0 5 49 1 0 0 0 0 6 49 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 56 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 34 2 0 0 0 0 23 34 1 0 0 0 0 24 35 2 0 0 0 0 25 35 1 0 0 0 0 26 51 1 0 0 0 0 27 51 1 0 0 0 0 28 57 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 39 1 0 0 0 0 36 47 1 0 0 0 0 37 32 1 6 0 0 0 37 43 1 0 0 0 0 37 52 1 0 0 0 0 38 11 1 6 0 0 0 38 49 1 0 0 0 0 38 53 1 0 0 0 0 39 57 1 0 0 0 0 39 58 2 0 0 0 0 40 33 1 1 0 0 0 40 44 1 0 0 0 0 40 56 1 0 0 0 0 41 45 1 6 0 0 0 41 50 1 0 0 0 0 41 54 1 0 0 0 0 42 46 1 6 0 0 0 42 51 1 0 0 0 0 42 55 1 0 0 0 0 43 55 2 3 0 0 0 43 59 1 0 0 0 0 44 54 2 3 0 0 0 44 60 1 0 0 0 0 45 52 2 3 0 0 0 45 61 1 0 0 0 0 46 53 2 3 0 0 0 46 62 1 0 0 0 0 47 56 1 0 0 0 0 47 63 2 0 0 0 0 48 51 1 0 0 0 0 48 64 2 0 0 0 0 48 65 1 0 0 0 0 59 66 1 0 0 0 0 60 67 1 0 0 0 0 61 68 1 0 0 0 0 62 69 1 0 0 0 0 65 70 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011426
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	900.57
ALogP	0.0829
MLogP	5.53
XLogP	11.126
HDA	14
HBD	5
Rotatable Bonds	39
TPSA	208.28
RO5 Violation	3