NPASS drugs

Drug Information

Drug ID:	NPD8038
Drug Name:	"Davunetide (Intranasal Spray), Allon; Davunetide"
Molecular Formula:	C36H60N10O12
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=O)O)CCC(=N)O)O)[C@H](CC)C)O)N=C([C@H](C(C)C)N=C([C@@H]1CCCN1C(=O)[C@@H](N=C([C@H](CC(=N)O)N)O)C)O)O
Standard InCHI:	"InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1"
Standard InCHIKey:	DWLTUUXCVGVRAV-XWRHUKJGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8038

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	115815
0.1-0.2	94153
0.2-0.3	1438
0.3-0.4	314
0.4-0.5	18
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	0.5172	NPC479125
Remote Similarity	0.5128	NPC479123

Drug Structure

NPD8038 OpenBabel08211712032D 71 72 0 0 1 0 0 0 0 0999 V2000 -7.6211 -2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7311 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8139 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9061 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9006 3.1804 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 -10.0049 0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 -0.8495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6324 -3.5497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3183 3.8849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3916 -0.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5049 2.0578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4884 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0369 -0.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3621 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3427 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9171 2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2448 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7251 4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -4.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0817 1.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -2.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3238 3.7804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 0.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 -0.4894 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 -9.1958 1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -1.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4830 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -3.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -4.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 2.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 1.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7196 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1373 5.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -4.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -5.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6695 0.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0707 1.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -3.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 1.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 3.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -1.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5440 6.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 26 1 0 0 0 0 16 47 1 0 0 0 0 18 4 1 6 0 0 0 18 28 1 0 0 0 0 19 5 1 6 0 0 0 19 34 1 0 0 0 0 19 40 1 0 0 0 0 20 15 1 6 0 0 0 20 29 1 0 0 0 0 20 37 1 0 0 0 0 21 11 1 1 0 0 0 21 36 1 0 0 0 0 21 41 1 0 0 0 0 22 16 1 1 0 0 0 22 30 1 0 0 0 0 22 42 1 0 0 0 0 23 31 1 1 0 0 0 23 46 1 0 0 0 0 24 32 1 6 0 0 0 24 45 1 0 0 0 0 25 38 2 0 0 0 0 25 48 1 0 0 0 0 26 39 2 0 0 0 0 26 49 1 0 0 0 0 27 17 1 6 0 0 0 27 33 1 0 0 0 0 27 43 1 0 0 0 0 28 35 1 1 0 0 0 28 44 1 0 0 0 0 29 40 2 3 0 0 0 29 50 1 0 0 0 0 30 44 2 3 0 0 0 30 51 1 0 0 0 0 31 41 2 3 0 0 0 31 52 1 0 0 0 0 32 43 2 3 0 0 0 32 53 1 0 0 0 0 33 42 2 3 0 0 0 33 54 1 0 0 0 0 34 45 1 0 0 0 0 34 55 2 0 0 0 0 35 46 1 0 0 0 0 35 56 2 0 0 0 0 36 57 2 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 49 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 58 71 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	824.44
ALogP	-5.3623
MLogP	3
XLogP	-3.437
HDA	22
HBD	12
Rotatable Bonds	39
TPSA	375.28
RO5 Violation	3