NPASS drugs

Drug Information

Drug ID:	NPD7772
Drug Name:	Becatecarin
Molecular Formula:	C33H34Cl2N4O7
Canonical SMILES:	CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC
Standard InCHI:	InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1
Standard InCHIKey:	JSKFWUPVIZYJMR-UDOAKELVSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7772

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	348
0.1-0.2	1845
0.2-0.3	10129
0.3-0.4	13823
0.4-0.5	2585
0.5-0.6	1703
0.6-0.7	442
0.7-0.8	8
0.8-0.85	1
0.85-0.9	2
0.9-0.95	3
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9651	NPC472843
High Similarity	0.9256	NPC472845
High Similarity	0.9076	NPC1203
High Similarity	0.9039	NPC472207
High Similarity	0.8678	NPC472846
High Similarity	0.8549	NPC472842
Intermediate Similarity	0.8264	NPC107836
Intermediate Similarity	0.7686	NPC472844
Intermediate Similarity	0.7169	NPC45048
Intermediate Similarity	0.7132	NPC279589

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Drug Structure

NPD7772 OpenBabel08211712032D 50 56 0 0 1 0 0 0 0 0999 V2000 9.2178 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2177 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 2.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 2.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -0.2102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8535 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 2.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 1.5033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3641 1.7135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6660 0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6055 -0.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 0.9619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5182 -1.8663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 3.0393 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -0.9198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 -0.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 0.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 1.1721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 2.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -1.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 1.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 0.3312 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 0.3169 -0.4198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.6307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 2.0448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 3.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 26 2 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 26 1 0 0 0 0 18 35 1 0 0 0 0 19 14 1 6 0 0 0 19 30 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 39 1 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 41 1 6 0 0 0 29 33 1 0 0 0 0 29 42 1 1 0 0 0 30 45 1 1 0 0 0 31 38 1 0 0 0 0 31 43 2 0 0 0 0 32 38 1 0 0 0 0 32 44 2 0 0 0 0 33 39 1 6 0 0 0 33 46 1 0 0 0 0 36 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000470
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	668.18
ALogP	-0.5797
MLogP	3.66
XLogP	2.036
HDA	11
HBD	4
Rotatable Bonds	16
TPSA	140.49
RO5 Violation	1