NPASS drugs

Drug Information

Drug ID:	NPD8450
Drug Name:	SBP-002 (intravenous, cancer), Solbec
Molecular Formula:	C45H73NO16
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Standard InCHIKey:	QCTMYNGDIBTNSK-XEAAVONHSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8450

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	93
0.1-0.2	731
0.2-0.3	3772
0.3-0.4	12609
0.4-0.5	8455
0.5-0.6	3562
0.6-0.7	1328
0.7-0.8	273
0.8-0.85	57
0.85-0.9	3
0.9-0.95	1
0.95-1	6

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
High Similarity	1.0	NPC150057
High Similarity	1.0	NPC147753
High Similarity	0.9918	NPC122819
High Similarity	0.9836	NPC15249
High Similarity	0.9836	NPC25455
High Similarity	0.9683	NPC287885
High Similarity	0.9187	NPC296686
High Similarity	0.8661	NPC94881
High Similarity	0.8661	NPC265275
High Similarity	0.8661	NPC48886

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Drug Structure

NPD8450 OpenBabel08211713022D 72 80 0 0 1 0 0 0 0 0999 V2000 1.4969 9.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 5.6414 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 -0.7731 1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 3.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 8.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 3.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 5.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 7.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -6.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 8.4949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4036 5.8493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7621 1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -0.3657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9487 3.1839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3609 2.3749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5419 4.0975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2055 5.6802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9456 -5.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3395 5.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9401 -5.1153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3469 -4.2017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7591 -3.3927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7646 -3.4973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7676 1.4614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5474 4.2020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0031 6.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9969 6.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -6.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -5.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -4.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 0.3578 -4.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 6.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 5.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -7.8559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -6.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.9062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.3747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 45 1 1 0 0 0 21 3 1 1 0 0 0 21 31 1 0 0 0 0 21 56 1 0 0 0 0 22 43 1 0 0 0 0 23 57 1 6 0 0 0 24 7 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 43 1 6 0 0 0 26 44 1 6 0 0 0 27 15 1 6 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 28 17 1 1 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 18 1 6 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 44 1 6 0 0 0 31 34 1 0 0 0 0 31 49 1 6 0 0 0 32 35 1 0 0 0 0 32 50 1 6 0 0 0 33 38 1 0 0 0 0 33 51 1 6 0 0 0 34 36 1 0 0 0 0 34 52 1 1 0 0 0 35 37 1 0 0 0 0 35 53 1 1 0 0 0 36 40 1 0 0 0 0 36 54 1 1 0 0 0 37 41 1 0 0 0 0 37 55 1 6 0 0 0 38 39 1 0 0 0 0 38 60 1 6 0 0 0 39 42 1 0 0 0 0 39 61 1 1 0 0 0 40 56 1 0 0 0 0 40 61 1 6 0 0 0 41 58 1 0 0 0 0 41 60 1 1 0 0 0 42 57 1 6 0 0 0 42 59 1 0 0 0 0 43 4 1 6 0 0 0 44 5 1 6 0 0 0 45 13 1 6 0 0 0 45 46 1 0 0 0 0 45 62 1 0 0 0 0 46 63 1 0 0 0 0 47 64 1 0 0 0 0 48 65 1 0 0 0 0 49 66 1 0 0 0 0 50 67 1 0 0 0 0 51 68 1 0 0 0 0 52 69 1 0 0 0 0 53 70 1 0 0 0 0 54 71 1 0 0 0 0 55 72 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001587
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	883.49
ALogP	-4.7299
MLogP	4.54
XLogP	2.366
HDA	17
HBD	10
Rotatable Bonds	22
TPSA	258.71
RO5 Violation	2