NPASS drugs

Drug Information

Drug ID:	NPD7459
Drug Name:	Brostallicin
Molecular Formula:	C30H35BrN12O5
Canonical SMILES:	NC(=N)NCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)N=C(C(=C)Br)O
Standard InCHI:	InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)
Standard InCHIKey:	RXOVOXFAAGIKDQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7459

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	816
0.1-0.2	10791
0.2-0.3	14385
0.3-0.4	1847
0.4-0.5	1782
0.5-0.6	1031
0.6-0.7	202
0.7-0.8	32
0.8-0.85	1
0.85-0.9	3
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
High Similarity	0.8933	NPC270834
High Similarity	0.882	NPC40530
High Similarity	0.882	NPC314281
Intermediate Similarity	0.8495	NPC210123
Intermediate Similarity	0.7716	NPC174281
Intermediate Similarity	0.7716	NPC475286
Intermediate Similarity	0.7688	NPC54214
Intermediate Similarity	0.7665	NPC329765
Intermediate Similarity	0.7665	NPC48117
Intermediate Similarity	0.7665	NPC476526

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Drug Structure

NPD7459 OpenBabel08211712022D 57 60 0 0 0 0 0 0 0 0999 V2000 -5.3762 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 3.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3434 -0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 0.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 1.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 2.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 1.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 -1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9688 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 1.6224 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.2778 0.5773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 -1.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 -0.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9907 -0.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 0.1361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 2.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 2.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -0.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.5668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 2.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 2.1384 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 -4.0379 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -2.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 3.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 3.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -1.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2560 0.7852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6161 -0.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3289 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7035 -1.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 -1.5327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4335 2.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -1.1738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -1.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 20 1 0 0 0 0 10 23 2 0 0 0 0 11 19 1 0 0 0 0 11 24 2 0 0 0 0 12 17 2 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 40 1 0 0 0 0 14 19 2 0 0 0 0 14 43 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 1 0 0 0 0 22 41 1 0 0 0 0 23 28 1 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 36 2 3 0 0 0 25 44 1 0 0 0 0 26 34 1 0 0 0 0 26 45 2 0 0 0 0 27 38 1 0 0 0 0 27 46 2 0 0 0 0 28 37 1 0 0 0 0 28 47 2 0 0 0 0 29 39 1 0 0 0 0 29 48 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 37 54 1 0 0 0 0 38 55 1 0 0 0 0 39 56 1 0 0 0 0 44 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002299
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918408
ChEBI
CAS Number

Drug Properties

Molecular Weight	722.20
ALogP	-1.4449
MLogP	2.78
XLogP	0.997
HDA	17
HBD	8
Rotatable Bonds	24
TPSA	230.61
RO5 Violation	3